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

• ChemBase编号: 479007
• 分子式: C22H23N5O2
• 平均质量: 389.45032
• 单一同位素质量: 389.185175
• SMILES: n1c(c(n(c1)CCCn1ncnc1)c1cc(c(cc1)OC)OC)c1ccccc1
• Canonical SMILES: COc1cc(ccc1OC)c1n(CCCn2cncn2)cnc1c1ccccc1
• InChI: InChI=1S/C22H23N5O2/c1-28-19-10-9-18(13-20(19)29-2)22-21(17-7-4-3-5-8-17)24-16-26(22)11-6-12-27-15-23-14-25-27/h3-5,7-10,13-16H,6,11-12H2,1-2H3
• InChIKey: DQNMOHCRERZIGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[5-(3,4-dimethoxyphenyl)-4-phenyl-1H-imidazol-1-yl]propyl}-1H-1,2,4-triazole
• IUPAC传统名: 1-{3-[5-(3,4-dimethoxyphenyl)-4-phenylimidazol-1-yl]propyl}-1,2,4-triazole
• 别名: 1-{3-[5-(3,4-dimethoxyphenyl)-4-phenyl-1H-imidazol-1-yl]propyl}-1H-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): 2.7177627
• LogD (pH = 7.4): 2.9618988
• Log P: 2.9664326
• 摩尔折射率: 123.6457 cm^3
• 极化性: 44.980488 Å^3
• 极化表面积: 66.99 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.17
• LOG S: -4.75
• 极化表面积: 66.99 Å^2
• 可自由旋转的化学键: 8