ethyl 5-(1H-1,3-benzodiazol-2-ylmethyl)-1-(2-hydroxyethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase编号: 670378
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: c12c(nn(c1CCN(C2)Cc1nc2c([nH]1)cccc2)CCO)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)Cc1nc2c([nH]1)cccc2)CCO
• InChI: InChI=1S/C19H23N5O3/c1-2-27-19(26)18-13-11-23(8-7-16(13)24(22-18)9-10-25)12-17-20-14-5-3-4-6-15(14)21-17/h3-6,25H,2,7-12H2,1H3,(H,20,21)
• InChIKey: JFDASFJWNGABAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-(1H-1,3-benzodiazol-2-ylmethyl)-1-(2-hydroxyethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 5-(1H-1,3-benzodiazol-2-ylmethyl)-1-(2-hydroxyethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 5-(1H-benzimidazol-2-ylmethyl)-1-(2-hydroxyethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 11.480085
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.785732
• LogD (pH = 7.4): 1.0097927
• Log P: 1.0136218
• 摩尔折射率: 112.3459 cm^3
• 极化性: 39.62614 Å^3
• 极化表面积: 96.27 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: 2
• Log P: 1.54
• LOG S: -3.51
• 极化表面积: 96.27 Å^2
• 可自由旋转的化学键: 5