N-(cyclopropylmethyl)-2-[1-(4-methoxyphenyl)-5-oxo-3-phenyl-4,5-dihydro-1H-1,2,4-triazol-4-yl]acetamide

• ChemBase编号: 384475
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: n1(c(=O)n(nc1c1ccccc1)c1ccc(cc1)OC)CC(=O)NCC1CC1
• Canonical SMILES: COc1ccc(cc1)n1nc(n(c1=O)CC(=O)NCC1CC1)c1ccccc1
• InChI: InChI=1S/C21H22N4O3/c1-28-18-11-9-17(10-12-18)25-21(27)24(14-19(26)22-13-15-7-8-15)20(23-25)16-5-3-2-4-6-16/h2-6,9-12,15H,7-8,13-14H2,1H3,(H,22,26)
• InChIKey: BDSMDGNWLJBYPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclopropylmethyl)-2-[1-(4-methoxyphenyl)-5-oxo-3-phenyl-4,5-dihydro-1H-1,2,4-triazol-4-yl]acetamide
• IUPAC传统名: N-(cyclopropylmethyl)-2-[1-(4-methoxyphenyl)-5-oxo-3-phenyl-1,2,4-triazol-4-yl]acetamide
• 别名: N-(cyclopropylmethyl)-2-[1-(4-methoxyphenyl)-5-oxo-3-phenyl-1,5-dihydro-4H-1,2,4-triazol-4-yl]acetamide

理论计算性质

JChem

• Acid pKa: 14.792827
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9172494
• LogD (pH = 7.4): 2.9172494
• Log P: 2.9172494
• 摩尔折射率: 104.6158 cm^3
• 极化性: 39.96758 Å^3
• 极化表面积: 74.24 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.35
• LOG S: -3.57
• 极化表面积: 78.15 Å^2
• 可自由旋转的化学键: 7