1-(cyclopropylmethyl)-N-ethyl-5-[(2-methyl-1H-indol-3-yl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 754687
• 分子式: C23H29N5O
• 平均质量: 391.50926
• 单一同位素质量: 391.23721057
• SMILES: c12c(nn(c1CCN(C2)Cc1c([nH]c2c1cccc2)C)CC1CC1)C(=O)NCC
• Canonical SMILES: CCNC(=O)c1nn(c2c1CN(CC2)Cc1c(C)[nH]c2c1cccc2)CC1CC1
• InChI: InChI=1S/C23H29N5O/c1-3-24-23(29)22-19-14-27(11-10-21(19)28(26-22)12-16-8-9-16)13-18-15(2)25-20-7-5-4-6-17(18)20/h4-7,16,25H,3,8-14H2,1-2H3,(H,24,29)
• InChIKey: MNSABSHFQRKDNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-N-ethyl-5-[(2-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-[(2-methyl-1H-indol-3-yl)methyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-(cyclopropylmethyl)-N-ethyl-5-[(2-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: 14.114372
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.38858265
• LogD (pH = 7.4): 2.1258297
• Log P: 2.694039
• 摩尔折射率: 127.9441 cm^3
• 极化性: 44.86429 Å^3
• 极化表面积: 65.95 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: 4
• 质子供体: 2
• Log P: 3.14
• LOG S: -5.35
• 极化表面积: 65.95 Å^2
• 可自由旋转的化学键: 5