ethyl 4-{1-[2-(dimethylamino)ethyl]-3-(ethoxycarbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}piperidine-1-carboxylate

• ChemBase编号: 372974
• 分子式: C21H35N5O4
• 平均质量: 421.5337
• 单一同位素质量: 421.26890463
• SMILES: c12c(nn(c1CCN(C2)C1CCN(C(=O)OCC)CC1)CCN(C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C1CCN(CC1)C(=O)OCC)CCN(C)C
• InChI: InChI=1S/C21H35N5O4/c1-5-29-20(27)19-17-15-25(12-9-18(17)26(22-19)14-13-23(3)4)16-7-10-24(11-8-16)21(28)30-6-2/h16H,5-15H2,1-4H3
• InChIKey: JUVNSDUURDLXJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{1-[2-(dimethylamino)ethyl]-3-(ethoxycarbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-{1-[2-(dimethylamino)ethyl]-3-(ethoxycarbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}piperidine-1-carboxylate
• 别名: ethyl 1-[2-(dimethylamino)ethyl]-5-[1-(ethoxycarbonyl)-4-piperidinyl]-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): -3.4700236
• LogD (pH = 7.4): -0.49606782
• Log P: 0.8682701
• 摩尔折射率: 127.3171 cm^3
• 极化性: 44.408344 Å^3
• 极化表面积: 80.14 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 1.82
• LOG S: -3.35
• 极化表面积: 80.14 Å^2
• 可自由旋转的化学键: 4