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

• ChemBase编号: 763713
• 分子式: C17H15N7O
• 平均质量: 333.3473
• 单一同位素质量: 333.13380814
• SMILES: c1(n(nc(n1)C)c1ccc(cc1)OC)c1cc(n2cnnc2)ncc1
• Canonical SMILES: COc1ccc(cc1)n1nc(nc1c1ccnc(c1)n1cnnc1)C
• InChI: InChI=1S/C17H15N7O/c1-12-21-17(24(22-12)14-3-5-15(25-2)6-4-14)13-7-8-18-16(9-13)23-10-19-20-11-23/h3-11H,1-2H3
• InChIKey: FFITVTRPODITHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(4-methoxyphenyl)-3-methyl-1H-1,2,4-triazol-5-yl]-2-(4H-1,2,4-triazol-4-yl)pyridine
• IUPAC传统名: 4-[2-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]-2-(1,2,4-triazol-4-yl)pyridine
• 别名: 4-[1-(4-methoxyphenyl)-3-methyl-1H-1,2,4-triazol-5-yl]-2-(4H-1,2,4-triazol-4-yl)pyridine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.6737297
• LogD (pH = 7.4): 1.67442
• Log P: 1.6744288
• 摩尔折射率: 116.1042 cm^3
• 极化性: 35.707165 Å^3
• 极化表面积: 83.54 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: 6
• 质子供体: 0
• Log P: 1.22
• LOG S: -2.68
• 极化表面积: 83.54 Å^2
• 可自由旋转的化学键: 4