4-methyl-N-(3-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]acetamido}phenyl)benzamide

• ChemBase编号: 736608
• 分子式: C19H19N5O2S
• 平均质量: 381.45146
• 单一同位素质量: 381.12594587
• SMILES: n1c([nH]nc1C)SCC(=O)Nc1cc(NC(=O)c2ccc(cc2)C)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)NC(=O)c1ccc(cc1)C)CSc1[nH]nc(n1)C
• InChI: InChI=1S/C19H19N5O2S/c1-12-6-8-14(9-7-12)18(26)22-16-5-3-4-15(10-16)21-17(25)11-27-19-20-13(2)23-24-19/h3-10H,11H2,1-2H3,(H,21,25)(H,22,26)(H,20,23,24)
• InChIKey: IFPSJPAPQPNDTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-(3-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]acetamido}phenyl)benzamide
• IUPAC传统名: 4-methyl-N-(3-{2-[(5-methyl-2H-1,2,4-triazol-3-yl)sulfanyl]acetamido}phenyl)benzamide
• 别名: 4-methyl-N-[3-({[(3-methyl-1H-1,2,4-triazol-5-yl)thio]acetyl}amino)phenyl]benzamide

理论计算性质

JChem

• Acid pKa: 8.30867
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.7240021
• LogD (pH = 7.4): 3.6756382
• Log P: 3.7246702
• 摩尔折射率: 110.8603 cm^3
• 极化性: 39.943615 Å^3
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.69
• LOG S: -4.28
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 6