ethyl 1-(3-methylbutyl)-5-(1-methylpiperidin-4-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase编号: 482752
• 分子式: C20H34N4O2
• 平均质量: 362.50956
• 单一同位素质量: 362.26817635
• SMILES: c12c(nn(c1CCN(C2)C1CCN(CC1)C)CCC(C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C1CCN(CC1)C)CCC(C)C
• InChI: InChI=1S/C20H34N4O2/c1-5-26-20(25)19-17-14-23(16-7-10-22(4)11-8-16)12-9-18(17)24(21-19)13-6-15(2)3/h15-16H,5-14H2,1-4H3
• InChIKey: NPNBRZALLUHKRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(3-methylbutyl)-5-(1-methylpiperidin-4-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 1-(3-methylbutyl)-5-(1-methylpiperidin-4-yl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-(3-methylbutyl)-5-(1-methyl-4-piperidinyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate

理论计算性质

Provided by Chembridge

• Log P: 2.82
• LOG S: -3.17
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 0

JChem

• 摩尔折射率: 117.0768 cm^3
• 极化性: 40.62561 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.311654
• LogD (pH = 7.4): 0.6251472
• Log P: 2.2575502