ethyl 1-(cyclopropylmethyl)-5-[1-(pyridin-2-yl)piperidine-3-carbonyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase编号: 351971
• 分子式: C24H31N5O3
• 平均质量: 437.53464
• 单一同位素质量: 437.24268988
• SMILES: c12c(nn(c1CCN(C(=O)C1CN(c3ncccc3)CCC1)C2)CC1CC1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)C1CCCN(C1)c1ccccn1)CC1CC1
• InChI: InChI=1S/C24H31N5O3/c1-2-32-24(31)22-19-16-28(13-10-20(19)29(26-22)14-17-8-9-17)23(30)18-6-5-12-27(15-18)21-7-3-4-11-25-21/h3-4,7,11,17-18H,2,5-6,8-10,12-16H2,1H3
• InChIKey: RYUACSZCJFGHQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(cyclopropylmethyl)-5-[1-(pyridin-2-yl)piperidine-3-carbonyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 1-(cyclopropylmethyl)-5-[1-(pyridin-2-yl)piperidine-3-carbonyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-(cyclopropylmethyl)-5-{[1-(2-pyridinyl)-3-piperidinyl]carbonyl}-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6580151
• LogD (pH = 7.4): 2.494053
• Log P: 2.5377362
• 摩尔折射率: 133.6441 cm^3
• 极化性: 46.15003 Å^3
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.71
• LOG S: -6.1
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 5