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

• ChemBase编号: 390834
• 分子式: C19H17N7
• 平均质量: 343.38518
• 单一同位素质量: 343.15454358
• SMILES: c1(nc(nn1c1cc(ncc1)C)C1CC1)c1c(n2ncnc2)cccc1
• Canonical SMILES: Cc1nccc(c1)n1nc(nc1c1ccccc1n1ncnc1)C1CC1
• InChI: InChI=1S/C19H17N7/c1-13-10-15(8-9-21-13)26-19(23-18(24-26)14-6-7-14)16-4-2-3-5-17(16)25-12-20-11-22-25/h2-5,8-12,14H,6-7H2,1H3
• InChIKey: NTLWZLUVEJECJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-cyclopropyl-5-[2-(1H-1,2,4-triazol-1-yl)phenyl]-1H-1,2,4-triazol-1-yl}-2-methylpyridine
• IUPAC传统名: 4-{3-cyclopropyl-5-[2-(1,2,4-triazol-1-yl)phenyl]-1,2,4-triazol-1-yl}-2-methylpyridine
• 别名: 4-{3-cyclopropyl-5-[2-(1H-1,2,4-triazol-1-yl)phenyl]-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): 1.3238865
• LogD (pH = 7.4): 2.1421368
• Log P: 2.8086517
• 摩尔折射率: 110.6894 cm^3
• 极化性: 38.580654 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: 3.18
• LOG S: -4.42
• 极化表面积: 74.31 Å^2
• 可自由旋转的化学键: 4