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

• ChemBase编号: 505596
• 分子式: C19H17N7
• 平均质量: 343.38518
• 单一同位素质量: 343.15454358
• SMILES: n1(c(nc(n1)C1CC1)c1c(c2nc[nH]n2)cccc1)c1c(cncc1)C
• Canonical SMILES: Cc1cnccc1n1nc(nc1c1ccccc1c1nc[nH]n1)C1CC1
• InChI: InChI=1S/C19H17N7/c1-12-10-20-9-8-16(12)26-19(23-17(25-26)13-6-7-13)15-5-3-2-4-14(15)18-21-11-22-24-18/h2-5,8-11,13H,6-7H2,1H3,(H,21,22,24)
• InChIKey: FEYDQNZBKIMTKC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.034074
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8727105
• LogD (pH = 7.4): 3.4278252
• Log P: 3.6531885
• 摩尔折射率: 121.8759 cm^3
• 极化性: 38.590168 Å^3
• 极化表面积: 85.17 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: 1
• Log P: 2.69
• LOG S: -4.0
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 4