4-{5-[2-chloro-4-(4H-1,2,4-triazol-4-yl)phenyl]-3-cyclopropyl-1H-1,2,4-triazol-1-yl}-2-methylpyridine

• ChemBase编号: 611264
• 分子式: C19H16ClN7
• 平均质量: 377.83024
• 单一同位素质量: 377.11557123
• SMILES: c1(nc(nn1c1cc(ncc1)C)C1CC1)c1c(cc(n2cnnc2)cc1)Cl
• Canonical SMILES: Cc1nccc(c1)n1nc(nc1c1ccc(cc1Cl)n1cnnc1)C1CC1
• InChI: InChI=1S/C19H16ClN7/c1-12-8-15(6-7-21-12)27-19(24-18(25-27)13-2-3-13)16-5-4-14(9-17(16)20)26-10-22-23-11-26/h4-11,13H,2-3H2,1H3
• InChIKey: WZVOFOCXBVYSOS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2390783
• LogD (pH = 7.4): 2.0547917
• Log P: 2.724251
• 摩尔折射率: 126.123 cm^3
• 极化性: 40.45448 Å^3
• 极化表面积: 74.31 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: 5
• 质子供体: 0
• Log P: 2.6
• LOG S: -4.17
• 极化表面积: 74.31 Å^2
• 可自由旋转的化学键: 4