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N-(furan-2-ylmethyl)-N,1-dimethyl-3-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
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ChemBase ID:
420181
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Molecular Formular:
C24H28N4O2
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Molecular Mass:
404.50472
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Monoisotopic Mass:
404.22122616
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SMILES and InChIs
SMILES:
c1(c2c(n(n1)C)CCC(C2)N(Cc1occc1)C)C(=O)N1Cc2c(CC1)cccc2
Canonical SMILES:
CN(C1CCc2c(C1)c(nn2C)C(=O)N1CCc2c(C1)cccc2)Cc1ccco1
InChI:
InChI=1S/C24H28N4O2/c1-26(16-20-8-5-13-30-20)19-9-10-22-21(14-19)23(25-27(22)2)24(29)28-12-11-17-6-3-4-7-18(17)15-28/h3-8,13,19H,9-12,14-16H2,1-2H3
InChIKey:
RQCQVMXFXQOODO-UHFFFAOYSA-N
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Cite this record
CBID:420181 http://www.chembase.cn/molecule-420181.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-(furan-2-ylmethyl)-N,1-dimethyl-3-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
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IUPAC Traditional name
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3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(furan-2-ylmethyl)-N,1-dimethyl-4,5,6,7-tetrahydroindazol-5-amine
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Synonyms
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3-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)-N-(2-furylmethyl)-N,1-dimethyl-4,5,6,7-tetrahydro-1H-indazol-5-amine
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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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3
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H Donor
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0
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LogD (pH = 5.5)
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0.27283305
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LogD (pH = 7.4)
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2.01871
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Log P
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3.172406
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Molar Refractivity
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129.2969 cm3
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Polarizability
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44.269577 Å3
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Polar Surface Area
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54.51 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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5
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H Donor
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0
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Log P
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2.79
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LOG S
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-4.45
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Polar Surface Area
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54.51 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