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

• ChemBase编号: 855262
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: n1(c(=O)n(nc1C)CC(=O)NCc1cc(OC)ccc1)Cc1ccccc1
• Canonical SMILES: COc1cccc(c1)CNC(=O)Cn1nc(n(c1=O)Cc1ccccc1)C
• InChI: InChI=1S/C20H22N4O3/c1-15-22-24(20(26)23(15)13-16-7-4-3-5-8-16)14-19(25)21-12-17-9-6-10-18(11-17)27-2/h3-11H,12-14H2,1-2H3,(H,21,25)
• InChIKey: IHYLCCUWQMJYCS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.964702
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0734854
• LogD (pH = 7.4): 2.0734854
• Log P: 2.0734854
• 摩尔折射率: 101.4509 cm^3
• 极化性: 38.884865 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: 0.44
• LOG S: -2.25
• 极化表面积: 78.15 Å^2
• 可自由旋转的化学键: 7