5-[2-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid

• ChemBase编号: 816729
• 分子式: C16H19N5O4
• 平均质量: 345.35316
• 单一同位素质量: 345.14370411
• SMILES: n1(nc(c(c1C)C(=O)C)C)CC(=O)N1C(Cc2c(C1)nc[nH]2)C(=O)O
• Canonical SMILES: OC(=O)C1Cc2[nH]cnc2CN1C(=O)Cn1nc(c(c1C)C(=O)C)C
• InChI: InChI=1S/C16H19N5O4/c1-8-15(10(3)22)9(2)21(19-8)6-14(23)20-5-12-11(17-7-18-12)4-13(20)16(24)25/h7,13H,4-6H2,1-3H3,(H,17,18)(H,24,25)
• InChIKey: SRHWUSQTUUETII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• IUPAC传统名: 5-[2-(4-acetyl-3,5-dimethylpyrazol-1-yl)acetyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• 别名: 5-[(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.285733
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.8664987
• LogD (pH = 7.4): -4.087828
• Log P: -2.7923098
• 摩尔折射率: 98.9782 cm^3
• 极化性: 32.99558 Å^3
• 极化表面积: 121.18 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.21
• LOG S: -2.85
• 极化表面积: 121.18 Å^2
• 可自由旋转的化学键: 4