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

• ChemBase编号: 342574
• 分子式: C19H18ClFN4OS
• 平均质量: 404.8888232
• 单一同位素质量: 404.08738812
• SMILES: n1(c(nnc1CCNC(=O)c1c(F)cccc1)SCc1cc(Cl)ccc1)C
• Canonical SMILES: Clc1cccc(c1)CSc1nnc(n1C)CCNC(=O)c1ccccc1F
• InChI: InChI=1S/C19H18ClFN4OS/c1-25-17(9-10-22-18(26)15-7-2-3-8-16(15)21)23-24-19(25)27-12-13-5-4-6-14(20)11-13/h2-8,11H,9-10,12H2,1H3,(H,22,26)
• InChIKey: QOIRKAKUDBSYKE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.260631
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9068234
• LogD (pH = 7.4): 3.9068766
• Log P: 3.9068778
• 摩尔折射率: 108.655 cm^3
• 极化性: 40.210445 Å^3
• 极化表面积: 59.81 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: 2.11
• LOG S: -7.32
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 7