1-[(2-chloro-4-fluorophenyl)methyl]-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 473211
• 分子式: C14H13ClFN7OS
• 平均质量: 381.8157232
• 单一同位素质量: 381.05748497
• SMILES: c1(nnn(c1)Cc1c(cc(cc1)F)Cl)C(=O)NCCSc1[nH]nnc1
• Canonical SMILES: Fc1ccc(c(c1)Cl)Cn1nnc(c1)C(=O)NCCSc1cnn[nH]1
• InChI: InChI=1S/C14H13ClFN7OS/c15-11-5-10(16)2-1-9(11)7-23-8-12(19-22-23)14(24)17-3-4-25-13-6-18-21-20-13/h1-2,5-6,8H,3-4,7H2,(H,17,24)(H,18,20,21)
• InChIKey: SHAHAXFQKDDTET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-chloro-4-fluorophenyl)methyl]-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(2-chloro-4-fluorophenyl)methyl]-N-[2-(3H-1,2,3-triazol-4-ylsulfanyl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-chloro-4-fluorobenzyl)-N-[2-(1H-1,2,3-triazol-5-ylthio)ethyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 7.563847
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.130824
• LogD (pH = 7.4): 1.9148942
• Log P: 2.134468
• 摩尔折射率: 104.9041 cm^3
• 极化性: 34.48382 Å^3
• 极化表面积: 101.38 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: 6
• 质子供体: 2
• Log P: 1.65
• LOG S: -4.89
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 7