N-ethyl-3-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamido}-N-phenylbenzamide

• ChemBase编号: 384437
• 分子式: C20H21N5O2S
• 平均质量: 395.47804
• 单一同位素质量: 395.14159594
• SMILES: n1(c(nnc1)SCC(=O)Nc1cc(C(=O)N(c2ccccc2)CC)ccc1)C
• Canonical SMILES: CCN(C(=O)c1cccc(c1)NC(=O)CSc1nncn1C)c1ccccc1
• InChI: InChI=1S/C20H21N5O2S/c1-3-25(17-10-5-4-6-11-17)19(27)15-8-7-9-16(12-15)22-18(26)13-28-20-23-21-14-24(20)2/h4-12,14H,3,13H2,1-2H3,(H,22,26)
• InChIKey: JNBRAOHDCCLTFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-3-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamido}-N-phenylbenzamide
• IUPAC传统名: N-ethyl-3-{2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamido}-N-phenylbenzamide
• 别名: N-ethyl-3-({[(4-methyl-4H-1,2,4-triazol-3-yl)thio]acetyl}amino)-N-phenylbenzamide

理论计算性质

JChem

• Acid pKa: 13.309344
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3440535
• LogD (pH = 7.4): 2.3441753
• Log P: 2.3441775
• 摩尔折射率: 114.2654 cm^3
• 极化性: 41.867207 Å^3
• 极化表面积: 80.12 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: 1.37
• LOG S: -3.25
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 7