2-methyl-6-[3-(propan-2-yl)-5-[4-(4H-1,2,4-triazol-4-yl)phenyl]-1H-1,2,4-triazol-1-yl]pyridine

• ChemBase编号: 696916
• 分子式: C19H19N7
• 平均质量: 345.40106
• 单一同位素质量: 345.17019364
• SMILES: n1(nc(nc1c1ccc(n2cnnc2)cc1)C(C)C)c1nc(ccc1)C
• Canonical SMILES: Cc1cccc(n1)n1nc(nc1c1ccc(cc1)n1cnnc1)C(C)C
• InChI: InChI=1S/C19H19N7/c1-13(2)18-23-19(26(24-18)17-6-4-5-14(3)22-17)15-7-9-16(10-8-15)25-11-20-21-12-25/h4-13H,1-3H3
• InChIKey: NURSHRYEZHPPHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-[3-(propan-2-yl)-5-[4-(4H-1,2,4-triazol-4-yl)phenyl]-1H-1,2,4-triazol-1-yl]pyridine
• IUPAC传统名: 2-{3-isopropyl-5-[4-(1,2,4-triazol-4-yl)phenyl]-1,2,4-triazol-1-yl}-6-methylpyridine
• 别名: 2-{3-isopropyl-5-[4-(4H-1,2,4-triazol-4-yl)phenyl]-1H-1,2,4-triazol-1-yl}-6-methylpyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.2564237
• LogD (pH = 7.4): 3.2568665
• Log P: 3.2568722
• 摩尔折射率: 123.4339 cm^3
• 极化性: 38.640358 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: 2.98
• LOG S: -4.26
• 极化表面积: 74.31 Å^2
• 可自由旋转的化学键: 4