5-[1-methyl-5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid

• ChemBase编号: 420867
• 分子式: C13H12F3N5O3
• 平均质量: 343.2612896
• 单一同位素质量: 343.08922393
• SMILES: c1(cc(n(n1)C)C(F)(F)F)C(=O)N1C(c2c([nH]cn2)CC1)C(=O)O
• Canonical SMILES: OC(=O)C1N(CCc2c1nc[nH]2)C(=O)c1nn(c(c1)C(F)(F)F)C
• InChI: InChI=1S/C13H12F3N5O3/c1-20-8(13(14,15)16)4-7(19-20)11(22)21-3-2-6-9(18-5-17-6)10(21)12(23)24/h4-5,10H,2-3H2,1H3,(H,17,18)(H,23,24)
• InChIKey: WUCOJNGKZAGSHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-methyl-5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• IUPAC传统名: 5-[1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• 别名: 5-{[1-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]carbonyl}-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0318
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0943913
• LogD (pH = 7.4): -2.3432658
• Log P: -1.0135225
• 摩尔折射率: 85.6352 cm^3
• 极化性: 26.89061 Å^3
• 极化表面积: 104.11 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: 2
• Log P: -1.72
• LOG S: -1.54
• 极化表面积: 104.11 Å^2
• 可自由旋转的化学键: 3