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

• ChemBase编号: 676887
• 分子式: C20H23N5O4
• 平均质量: 397.42772
• 单一同位素质量: 397.17500424
• SMILES: c12c(nn(c1CCN(C(=O)c1n[nH]c3c1cccc3)C2)CCOC)C(=O)OCC
• Canonical SMILES: COCCn1nc(c2c1CCN(C2)C(=O)c1n[nH]c2c1cccc2)C(=O)OCC
• InChI: InChI=1S/C20H23N5O4/c1-3-29-20(27)18-14-12-24(9-8-16(14)25(23-18)10-11-28-2)19(26)17-13-6-4-5-7-15(13)21-22-17/h4-7H,3,8-12H2,1-2H3,(H,21,22)
• InChIKey: LKNDQGKFWGPNKH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.192531
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3628225
• LogD (pH = 7.4): 1.362149
• Log P: 1.3628315
• 摩尔折射率: 118.8318 cm^3
• 极化性: 41.11932 Å^3
• 极化表面积: 102.34 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: 7
• 质子供体: 1
• Log P: 1.9
• LOG S: -4.71
• 极化表面积: 102.34 Å^2
• 可自由旋转的化学键: 4