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

• ChemBase编号: 538040
• 分子式: C23H29N5O
• 平均质量: 391.50926
• 单一同位素质量: 391.23721057
• SMILES: c12c(nn(c1CCN(C2)Cc1cn(c2c1cccc2)C)C)C(=O)NC1CCCC1
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)Cc1cn(c2c1cccc2)C)C)NC1CCCC1
• InChI: InChI=1S/C23H29N5O/c1-26-13-16(18-9-5-6-10-20(18)26)14-28-12-11-21-19(15-28)22(25-27(21)2)23(29)24-17-7-3-4-8-17/h5-6,9-10,13,17H,3-4,7-8,11-12,14-15H2,1-2H3,(H,24,29)
• InChIKey: GWKQFBDNSHQQBI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.227808
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7456489
• LogD (pH = 7.4): 2.4534755
• Log P: 2.9354706
• 摩尔折射率: 127.4137 cm^3
• 极化性: 44.862926 Å^3
• 极化表面积: 55.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.13
• LOG S: -5.95
• 极化表面积: 55.09 Å^2
• 可自由旋转的化学键: 4