ethyl 1-(2-methylpropyl)-5-(4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase编号: 824193
• 分子式: C21H29N5O3
• 平均质量: 399.48666
• 单一同位素质量: 399.22703981
• SMILES: c12c(nn(c1CCN(C(=O)c1[nH]nc3c1CCCC3)C2)CC(C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)c1[nH]nc2c1CCCC2)CC(C)C
• InChI: InChI=1S/C21H29N5O3/c1-4-29-21(28)19-15-12-25(10-9-17(15)26(24-19)11-13(2)3)20(27)18-14-7-5-6-8-16(14)22-23-18/h13H,4-12H2,1-3H3,(H,22,23)
• InChIKey: DULLAGPHPCGNHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(2-methylpropyl)-5-(4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 1-(2-methylpropyl)-5-(4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-isobutyl-5-(4,5,6,7-tetrahydro-2H-indazol-3-ylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 11.313136
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4954515
• LogD (pH = 7.4): 2.4955003
• Log P: 2.4955533
• 摩尔折射率: 122.5127 cm^3
• 极化性: 41.260944 Å^3
• 极化表面积: 93.11 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: 6
• 质子供体: 1
• Log P: 3.16
• LOG S: -5.96
• 极化表面积: 93.11 Å^2
• 可自由旋转的化学键: 3