N-cyclopentyl-1-methyl-5-[3-(2-methyl-1H-1,3-benzodiazol-1-yl)propanoyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 795519
• 分子式: C24H30N6O2
• 平均质量: 434.534
• 单一同位素质量: 434.24302423
• SMILES: c12c(nn(c1CCN(C2)C(=O)CCn1c(nc2c1cccc2)C)C)C(=O)NC1CCCC1
• Canonical SMILES: O=C(N1CCc2c(C1)c(nn2C)C(=O)NC1CCCC1)CCn1c(C)nc2c1cccc2
• InChI: InChI=1S/C24H30N6O2/c1-16-25-19-9-5-6-10-21(19)30(16)14-12-22(31)29-13-11-20-18(15-29)23(27-28(20)2)24(32)26-17-7-3-4-8-17/h5-6,9-10,17H,3-4,7-8,11-15H2,1-2H3,(H,26,32)
• InChIKey: PZXOAVFBNBNNDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-1-methyl-5-[3-(2-methyl-1H-1,3-benzodiazol-1-yl)propanoyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: N-cyclopentyl-1-methyl-5-[3-(2-methyl-1,3-benzodiazol-1-yl)propanoyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N-cyclopentyl-1-methyl-5-[3-(2-methyl-1H-benzimidazol-1-yl)propanoyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.112448
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.978594
• LogD (pH = 7.4): 1.6363914
• Log P: 1.6600403
• 摩尔折射率: 133.5353 cm^3
• 极化性: 47.413605 Å^3
• 极化表面积: 85.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.52
• LOG S: -6.39
• 极化表面积: 85.05 Å^2
• 可自由旋转的化学键: 5