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

• ChemBase编号: 430465
• 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)CC1CC1)C(=O)NCC
• Canonical SMILES: CCNC(=O)c1nn(c2c1CN(CC2)Cc1cn(c2c1cccc2)C)CC1CC1
• InChI: InChI=1S/C23H29N5O/c1-3-24-23(29)22-19-15-27(11-10-21(19)28(25-22)12-16-8-9-16)14-17-13-26(2)20-7-5-4-6-18(17)20/h4-7,13,16H,3,8-12,14-15H2,1-2H3,(H,24,29)
• InChIKey: UEXZRWKFJIEQLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-N-ethyl-5-[(1-methyl-1H-indol-3-yl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 1-(cyclopropylmethyl)-N-ethyl-5-[(1-methylindol-3-yl)methyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-(cyclopropylmethyl)-N-ethyl-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: 14.118092
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.56909317
• LogD (pH = 7.4): 2.2645125
• Log P: 2.718154
• 摩尔折射率: 127.6911 cm^3
• 极化性: 44.86275 Å^3
• 极化表面积: 55.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.16
• LOG S: -5.76
• 极化表面积: 55.09 Å^2
• 可自由旋转的化学键: 5