3-{2-[5-(2,3-dimethoxyphenyl)-4-phenyl-1H-imidazol-1-yl]ethyl}-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 497050
• 分子式: C21H21N5O3
• 平均质量: 391.42314
• 单一同位素质量: 391.16443956
• SMILES: c1(c2c(c(OC)ccc2)OC)c(ncn1CCc1[nH]c(=O)[nH]n1)c1ccccc1
• Canonical SMILES: COc1c(OC)cccc1c1n(cnc1c1ccccc1)CCc1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C21H21N5O3/c1-28-16-10-6-9-15(20(16)29-2)19-18(14-7-4-3-5-8-14)22-13-26(19)12-11-17-23-21(27)25-24-17/h3-10,13H,11-12H2,1-2H3,(H2,23,24,25,27)
• InChIKey: WUSHSBFCHXTBDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[5-(2,3-dimethoxyphenyl)-4-phenyl-1H-imidazol-1-yl]ethyl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-{2-[5-(2,3-dimethoxyphenyl)-4-phenylimidazol-1-yl]ethyl}-2,4-dihydro-1,2,4-triazol-3-one
• 别名: 5-{2-[5-(2,3-dimethoxyphenyl)-4-phenyl-1H-imidazol-1-yl]ethyl}-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 8.561093
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.5863516
• LogD (pH = 7.4): 2.7127082
• Log P: 2.741895
• 摩尔折射率: 107.9197 cm^3
• 极化性: 43.70641 Å^3
• 极化表面积: 89.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.83
• LOG S: -3.61
• 极化表面积: 97.82 Å^2
• 可自由旋转的化学键: 7