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methyl 3-(1,5-dimethyl-1H-pyrazole-3-carbonyl)-7-oxo-9-(3-phenylpropoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
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ChemBase ID:
410047
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Molecular Formular:
C26H30N4O5
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Molecular Mass:
478.5402
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Monoisotopic Mass:
478.22162008
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SMILES and InChIs
SMILES:
c12c(c(cc(=O)n1CCN(C(=O)c1nn(c(c1)C)C)CC2)OCCCc1ccccc1)C(=O)OC
Canonical SMILES:
COC(=O)c1c(OCCCc2ccccc2)cc(=O)n2c1CCN(CC2)C(=O)c1nn(c(c1)C)C
InChI:
InChI=1S/C26H30N4O5/c1-18-16-20(27-28(18)2)25(32)29-12-11-21-24(26(33)34-3)22(17-23(31)30(21)14-13-29)35-15-7-10-19-8-5-4-6-9-19/h4-6,8-9,16-17H,7,10-15H2,1-3H3
InChIKey:
KWTVBVMOJJPNOR-UHFFFAOYSA-N
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Cite this record
CBID:410047 http://www.chembase.cn/molecule-410047.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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methyl 3-(1,5-dimethyl-1H-pyrazole-3-carbonyl)-7-oxo-9-(3-phenylpropoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
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IUPAC Traditional name
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methyl 3-(1,5-dimethylpyrazole-3-carbonyl)-7-oxo-9-(3-phenylpropoxy)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
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Synonyms
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methyl 3-[(1,5-dimethyl-1H-pyrazol-3-yl)carbonyl]-7-oxo-9-(3-phenylpropoxy)-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
H Acceptors
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5
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H Donor
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0
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LogD (pH = 5.5)
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2.0730166
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LogD (pH = 7.4)
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2.0730205
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Log P
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2.0730207
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Molar Refractivity
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144.9312 cm3
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Polarizability
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49.57033 Å3
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Polar Surface Area
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93.97 Å2
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Rotatable Bonds
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8
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Lipinski's Rule of Five
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true
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H Acceptors
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7
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H Donor
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0
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Log P
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2.37
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LOG S
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-5.93
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Polar Surface Area
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95.66 Å2
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Rotatable Bonds
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7
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent