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6-[1-benzyl-3-(morpholine-4-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-2-methyl-2,3,4,5-tetrahydropyridazin-3-one
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ChemBase ID:
320023
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Molecular Formular:
C24H28N6O4
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Molecular Mass:
464.51692
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Monoisotopic Mass:
464.21720341
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SMILES and InChIs
SMILES:
c1(c2c(n(n1)Cc1ccccc1)CCN(C(=O)C1=NN(C(=O)CC1)C)C2)C(=O)N1CCOCC1
Canonical SMILES:
CN1N=C(CCC1=O)C(=O)N1CCc2c(C1)c(nn2Cc1ccccc1)C(=O)N1CCOCC1
InChI:
InChI=1S/C24H28N6O4/c1-27-21(31)8-7-19(25-27)23(32)29-10-9-20-18(16-29)22(24(33)28-11-13-34-14-12-28)26-30(20)15-17-5-3-2-4-6-17/h2-6H,7-16H2,1H3
InChIKey:
TVXCBBRWSMZHDD-UHFFFAOYSA-N
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Cite this record
CBID:320023 http://www.chembase.cn/molecule-320023.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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6-[1-benzyl-3-(morpholine-4-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-2-methyl-2,3,4,5-tetrahydropyridazin-3-one
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IUPAC Traditional name
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6-[1-benzyl-3-(morpholine-4-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-2-methyl-4,5-dihydropyridazin-3-one
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Synonyms
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6-{[1-benzyl-3-(4-morpholinylcarbonyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]carbonyl}-2-methyl-4,5-dihydro-3(2H)-pyridazinone
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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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6
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H Donor
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0
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LogD (pH = 5.5)
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0.47471628
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LogD (pH = 7.4)
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0.4747169
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Log P
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0.4747169
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Molar Refractivity
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136.675 cm3
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Polarizability
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46.993195 Å3
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Polar Surface Area
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100.34 Å2
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Rotatable Bonds
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4
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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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1.16
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LOG S
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-3.73
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Polar Surface Area
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100.34 Å2
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Rotatable Bonds
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4
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent