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

• ChemBase编号: 822148
• 分子式: C20H21N5O3
• 平均质量: 379.41244
• 单一同位素质量: 379.16443956
• SMILES: n1(c(=O)n(nc1c1ccccc1)CC(=O)NCC(=O)N)CCc1ccccc1
• Canonical SMILES: O=C(Cn1nc(n(c1=O)CCc1ccccc1)c1ccccc1)NCC(=O)N
• InChI: InChI=1S/C20H21N5O3/c21-17(26)13-22-18(27)14-25-20(28)24(12-11-15-7-3-1-4-8-15)19(23-25)16-9-5-2-6-10-16/h1-10H,11-14H2,(H2,21,26)(H,22,27)
• InChIKey: LQEGTYSPDXDTAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(carbamoylmethyl)-2-[5-oxo-3-phenyl-4-(2-phenylethyl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]acetamide
• IUPAC传统名: N-(carbamoylmethyl)-2-[5-oxo-3-phenyl-4-(2-phenylethyl)-1,2,4-triazol-1-yl]acetamide
• 别名: N~2~-{[5-oxo-3-phenyl-4-(2-phenylethyl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]acetyl}glycinamide

理论计算性质

JChem

• Acid pKa: 12.481737
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3205599
• LogD (pH = 7.4): 1.3205568
• Log P: 1.32056
• 摩尔折射率: 103.7074 cm^3
• 极化性: 39.42126 Å^3
• 极化表面积: 108.1 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: 4
• 质子供体: 2
• Log P: 0.28
• LOG S: -3.52
• 极化表面积: 112.01 Å^2
• 可自由旋转的化学键: 8