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

• ChemBase编号: 389562
• 分子式: C21H25N5O3
• 平均质量: 395.4549
• 单一同位素质量: 395.19573969
• SMILES: n1(c(=O)n(nc1c1ccccc1)c1ccc(cc1)OC)CC(=O)NCCN(C)C
• Canonical SMILES: COc1ccc(cc1)n1nc(n(c1=O)CC(=O)NCCN(C)C)c1ccccc1
• InChI: InChI=1S/C21H25N5O3/c1-24(2)14-13-22-19(27)15-25-20(16-7-5-4-6-8-16)23-26(21(25)28)17-9-11-18(29-3)12-10-17/h4-12H,13-15H2,1-3H3,(H,22,27)
• InChIKey: NKCXGMFTAHKAQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-2-[1-(4-methoxyphenyl)-5-oxo-3-phenyl-4,5-dihydro-1H-1,2,4-triazol-4-yl]acetamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-2-[1-(4-methoxyphenyl)-5-oxo-3-phenyl-1,2,4-triazol-4-yl]acetamide
• 别名: N-[2-(dimethylamino)ethyl]-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: 14.836682
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7328067
• LogD (pH = 7.4): 1.0156922
• Log P: 2.1553166
• 摩尔折射率: 110.6929 cm^3
• 极化性: 42.219963 Å^3
• 极化表面积: 77.48 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: 1
• Log P: -0.39
• LOG S: -3.06
• 极化表面积: 81.39 Å^2
• 可自由旋转的化学键: 8