4-{3-[2-(2,5-dimethoxyphenyl)-1H-imidazol-1-yl]-4-methylphenyl}-4H-1,2,4-triazole

• ChemBase编号: 583077
• 分子式: C20H19N5O2
• 平均质量: 361.39716
• 单一同位素质量: 361.15387487
• SMILES: c1(n(c2cc(n3cnnc3)ccc2C)ccn1)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1c1nccn1c1cc(ccc1C)n1cnnc1)OC
• InChI: InChI=1S/C20H19N5O2/c1-14-4-5-15(24-12-22-23-13-24)10-18(14)25-9-8-21-20(25)17-11-16(26-2)6-7-19(17)27-3/h4-13H,1-3H3
• InChIKey: LQLABCCPTVGGTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[2-(2,5-dimethoxyphenyl)-1H-imidazol-1-yl]-4-methylphenyl}-4H-1,2,4-triazole
• IUPAC传统名: 4-{3-[2-(2,5-dimethoxyphenyl)imidazol-1-yl]-4-methylphenyl}-1,2,4-triazole
• 别名: 4-{3-[2-(2,5-dimethoxyphenyl)-1H-imidazol-1-yl]-4-methylphenyl}-4H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5016305
• LogD (pH = 7.4): 2.7571495
• Log P: 2.7619722
• 摩尔折射率: 135.2402 cm^3
• 极化性: 40.69487 Å^3
• 极化表面积: 66.99 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.94
• LOG S: -5.2
• 极化表面积: 66.99 Å^2
• 可自由旋转的化学键: 5