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

• ChemBase编号: 834094
• 分子式: C18H20N6O3
• 平均质量: 368.3898
• 单一同位素质量: 368.15968853
• SMILES: c12c(nn(c1CCN(C(=O)C(n1cccc1)Cc1nc[nH]c1)C2)C)C(=O)O
• Canonical SMILES: O=C(C(n1cccc1)Cc1c[nH]cn1)N1CCc2c(C1)c(nn2C)C(=O)O
• InChI: InChI=1S/C18H20N6O3/c1-22-14-4-7-24(10-13(14)16(21-22)18(26)27)17(25)15(23-5-2-3-6-23)8-12-9-19-11-20-12/h2-3,5-6,9,11,15H,4,7-8,10H2,1H3,(H,19,20)(H,26,27)
• InChIKey: LYWFTFHLSLRDOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(1H-imidazol-4-yl)-2-(1H-pyrrol-1-yl)propanoyl]-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 5-[3-(1H-imidazol-4-yl)-2-(pyrrol-1-yl)propanoyl]-1-methyl-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 5-[3-(1H-imidazol-4-yl)-2-(1H-pyrrol-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: 3.13245
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8610669
• LogD (pH = 7.4): -1.7324936
• Log P: -0.8323074
• 摩尔折射率: 108.6013 cm^3
• 极化性: 36.548977 Å^3
• 极化表面积: 109.04 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: -0.64
• LOG S: -2.65
• 极化表面积: 109.04 Å^2
• 可自由旋转的化学键: 5