5-[3-(1H-1,3-benzodiazol-2-yl)propanoyl]-1-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 824834
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: c12c(nn(c1CCN(C2)C(=O)CCc1nc2c([nH]1)cccc2)CC)C(=O)O
• Canonical SMILES: CCn1nc(c2c1CCN(C2)C(=O)CCc1nc2c([nH]1)cccc2)C(=O)O
• InChI: InChI=1S/C19H21N5O3/c1-2-24-15-9-10-23(11-12(15)18(22-24)19(26)27)17(25)8-7-16-20-13-5-3-4-6-14(13)21-16/h3-6H,2,7-11H2,1H3,(H,20,21)(H,26,27)
• InChIKey: UYBUXGUJLXWDLH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1298044
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.7867082
• LogD (pH = 7.4): -2.1251628
• Log P: -0.4289338
• 摩尔折射率: 110.3644 cm^3
• 极化性: 38.52344 Å^3
• 极化表面积: 104.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.16
• LOG S: -2.87
• 极化表面积: 104.11 Å^2
• 可自由旋转的化学键: 5