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

• ChemBase编号: 699293
• 分子式: C20H23N5O4
• 平均质量: 397.42772
• 单一同位素质量: 397.17500424
• SMILES: c12c(nn(c1CCN(C2)C(=O)c1cc2nc[nH]c2cc1)CCOC)C(=O)OCC
• Canonical SMILES: COCCn1nc(c2c1CCN(C2)C(=O)c1ccc2c(c1)nc[nH]2)C(=O)OCC
• InChI: InChI=1S/C20H23N5O4/c1-3-29-20(27)18-14-11-24(7-6-17(14)25(23-18)8-9-28-2)19(26)13-4-5-15-16(10-13)22-12-21-15/h4-5,10,12H,3,6-9,11H2,1-2H3,(H,21,22)
• InChIKey: ITALYSCBKRJPCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-(1H-1,3-benzodiazole-5-carbonyl)-1-(2-methoxyethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 5-(1H-1,3-benzodiazole-5-carbonyl)-1-(2-methoxyethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 5-(1H-benzimidazol-5-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: 11.746378
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.845887
• LogD (pH = 7.4): 0.9387946
• Log P: 0.9401775
• 摩尔折射率: 118.0992 cm^3
• 极化性: 41.112934 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: 1.53
• LOG S: -4.63
• 极化表面积: 102.34 Å^2
• 可自由旋转的化学键: 4