3-(3-methylphenyl)-1-[6-(4H-1,2,4-triazol-4-yl)pyridin-3-yl]-1H-pyrazole-4-carboxylic acid

• ChemBase编号: 779473
• 分子式: C18H14N6O2
• 平均质量: 346.34276
• 单一同位素质量: 346.11782372
• SMILES: c1(c(nn(c1)c1cnc(n2cnnc2)cc1)c1cc(ccc1)C)C(=O)O
• Canonical SMILES: Cc1cccc(c1)c1nn(cc1C(=O)O)c1ccc(nc1)n1cnnc1
• InChI: InChI=1S/C18H14N6O2/c1-12-3-2-4-13(7-12)17-15(18(25)26)9-24(22-17)14-5-6-16(19-8-14)23-10-20-21-11-23/h2-11H,1H3,(H,25,26)
• InChIKey: FDJUKXXZBZVULG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methylphenyl)-1-[6-(4H-1,2,4-triazol-4-yl)pyridin-3-yl]-1H-pyrazole-4-carboxylic acid
• IUPAC传统名: 3-(3-methylphenyl)-1-[6-(1,2,4-triazol-4-yl)pyridin-3-yl]pyrazole-4-carboxylic acid
• 别名: 3-(3-methylphenyl)-1-[6-(4H-1,2,4-triazol-4-yl)pyridin-3-yl]-1H-pyrazole-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0300734
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.31934914
• LogD (pH = 7.4): -0.968629
• Log P: 1.7889317
• 摩尔折射率: 107.8025 cm^3
• 极化性: 37.08316 Å^3
• 极化表面积: 98.72 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: 1
• Log P: 1.54
• LOG S: -3.04
• 极化表面积: 98.72 Å^2
• 可自由旋转的化学键: 4