5-[3-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)propanoyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid

• ChemBase编号: 662466
• 分子式: C17H21N5O4
• 平均质量: 359.37974
• 单一同位素质量: 359.15935418
• SMILES: c1(c(nn(c1C)CCC(=O)N1C(c2c([nH]cn2)CC1)C(=O)O)C)C(=O)C
• Canonical SMILES: OC(=O)C1N(CCc2c1nc[nH]2)C(=O)CCn1nc(c(c1C)C(=O)C)C
• InChI: InChI=1S/C17H21N5O4/c1-9-14(11(3)23)10(2)22(20-9)7-5-13(24)21-6-4-12-15(19-8-18-12)16(21)17(25)26/h8,16H,4-7H2,1-3H3,(H,18,19)(H,25,26)
• InChIKey: JHQKAWSMFRVVEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)propanoyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• IUPAC传统名: 5-[3-(4-acetyl-3,5-dimethylpyrazol-1-yl)propanoyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• 别名: 5-[3-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)propanoyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0970654
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.3369112
• LogD (pH = 7.4): -3.5843475
• Log P: -2.2579122
• 摩尔折射率: 103.8278 cm^3
• 极化性: 34.81885 Å^3
• 极化表面积: 121.18 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: 6
• 质子供体: 2
• Log P: -0.59
• LOG S: -2.63
• 极化表面积: 121.18 Å^2
• 可自由旋转的化学键: 5