N-[(5-{[(2-chlorophenyl)methyl]sulfanyl}-4-(2-methylphenyl)-4H-1,2,4-triazol-3-yl)methyl]acetamide

• ChemBase编号: 444916
• 分子式: C19H19ClN4OS
• 平均质量: 386.89836
• 单一同位素质量: 386.09680993
• SMILES: n1(c(nnc1CNC(=O)C)SCc1c(Cl)cccc1)c1c(C)cccc1
• Canonical SMILES: CC(=O)NCc1nnc(n1c1ccccc1C)SCc1ccccc1Cl
• InChI: InChI=1S/C19H19ClN4OS/c1-13-7-3-6-10-17(13)24-18(11-21-14(2)25)22-23-19(24)26-12-15-8-4-5-9-16(15)20/h3-10H,11-12H2,1-2H3,(H,21,25)
• InChIKey: REHKAWDZUGDBOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-{[(2-chlorophenyl)methyl]sulfanyl}-4-(2-methylphenyl)-4H-1,2,4-triazol-3-yl)methyl]acetamide
• IUPAC传统名: N-[(5-{[(2-chlorophenyl)methyl]sulfanyl}-4-(2-methylphenyl)-1,2,4-triazol-3-yl)methyl]acetamide
• 别名: N-{[5-[(2-chlorobenzyl)thio]-4-(2-methylphenyl)-4H-1,2,4-triazol-3-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 12.855478
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8443546
• LogD (pH = 7.4): 3.844367
• Log P: 3.8443685
• 摩尔折射率: 118.2068 cm^3
• 极化性: 41.398537 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.78
• LOG S: -5.42
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6