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

• ChemBase编号: 763674
• 分子式: C14H17N5O3
• 平均质量: 303.31648
• 单一同位素质量: 303.13313943
• SMILES: c12c(nn(c1CCN(C(=O)C(n1cncc1)C)C2)C)C(=O)O
• Canonical SMILES: O=C(C(n1cncc1)C)N1CCc2c(C1)c(nn2C)C(=O)O
• InChI: InChI=1S/C14H17N5O3/c1-9(19-6-4-15-8-19)13(20)18-5-3-11-10(7-18)12(14(21)22)16-17(11)2/h4,6,8-9H,3,5,7H2,1-2H3,(H,21,22)
• InChIKey: YYWLVKOFEMXBNS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1325047
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1521615
• LogD (pH = 7.4): -1.9086719
• Log P: -1.1311221
• 摩尔折射率: 89.8013 cm^3
• 极化性: 29.28022 Å^3
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.84
• LOG S: -2.0
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 3