2-{3-cyclopropyl-5-[2-(4H-1,2,4-triazol-4-yl)pyridin-4-yl]-1H-1,2,4-triazol-1-yl}benzoic acid

• ChemBase编号: 493963
• 分子式: C19H15N7O2
• 平均质量: 373.3681
• 单一同位素质量: 373.12872276
• SMILES: n1(c(nc(n1)C1CC1)c1cc(n2cnnc2)ncc1)c1c(C(=O)O)cccc1
• Canonical SMILES: OC(=O)c1ccccc1n1nc(nc1c1ccnc(c1)n1cnnc1)C1CC1
• InChI: InChI=1S/C19H15N7O2/c27-19(28)14-3-1-2-4-15(14)26-18(23-17(24-26)12-5-6-12)13-7-8-20-16(9-13)25-10-21-22-11-25/h1-4,7-12H,5-6H2,(H,27,28)
• InChIKey: WRKZCRMQFAWCHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-cyclopropyl-5-[2-(4H-1,2,4-triazol-4-yl)pyridin-4-yl]-1H-1,2,4-triazol-1-yl}benzoic acid
• IUPAC传统名: 2-{3-cyclopropyl-5-[2-(1,2,4-triazol-4-yl)pyridin-4-yl]-1,2,4-triazol-1-yl}benzoic acid
• 别名: 2-{3-cyclopropyl-5-[2-(4H-1,2,4-triazol-4-yl)pyridin-4-yl]-1H-1,2,4-triazol-1-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.4386454
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.01990125
• LogD (pH = 7.4): -1.3035611
• Log P: 1.8210417
• 摩尔折射率: 124.2964 cm^3
• 极化性: 38.493298 Å^3
• 极化表面积: 111.61 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: 7
• 质子供体: 1
• Log P: 1.52
• LOG S: -3.22
• 极化表面积: 111.61 Å^2
• 可自由旋转的化学键: 5