1-[(2-chloro-4-fluorophenyl)methyl]-N-[3-(methylsulfanyl)propyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 581243
• 分子式: C14H16ClFN4OS
• 平均质量: 342.8194432
• 单一同位素质量: 342.07173805
• SMILES: c1(nnn(c1)Cc1c(cc(cc1)F)Cl)C(=O)NCCCSC
• Canonical SMILES: CSCCCNC(=O)c1nnn(c1)Cc1ccc(cc1Cl)F
• InChI: InChI=1S/C14H16ClFN4OS/c1-22-6-2-5-17-14(21)13-9-20(19-18-13)8-10-3-4-11(16)7-12(10)15/h3-4,7,9H,2,5-6,8H2,1H3,(H,17,21)
• InChIKey: IKKGOKAOPYAKDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-chloro-4-fluorophenyl)methyl]-N-[3-(methylsulfanyl)propyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(2-chloro-4-fluorophenyl)methyl]-N-[3-(methylsulfanyl)propyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-chloro-4-fluorobenzyl)-N-[3-(methylthio)propyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.722498
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9598525
• LogD (pH = 7.4): 2.9598346
• Log P: 2.9598527
• 摩尔折射率: 98.3926 cm^3
• 极化性: 32.53156 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: 2.54
• LOG S: -5.02
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6