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

• ChemBase编号: 449476
• 分子式: C14H14FN7OS
• 平均质量: 347.3706632
• 单一同位素质量: 347.09645732
• SMILES: c1(nnn(c1)Cc1ccc(F)cc1)C(=O)NCCSc1ncn[nH]1
• Canonical SMILES: Fc1ccc(cc1)Cn1nnc(c1)C(=O)NCCSc1ncn[nH]1
• InChI: InChI=1S/C14H14FN7OS/c15-11-3-1-10(2-4-11)7-22-8-12(19-21-22)13(23)16-5-6-24-14-17-9-18-20-14/h1-4,8-9H,5-7H2,(H,16,23)(H,17,18,20)
• InChIKey: GMKHLNYKEJIARB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.4074903
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8145158
• LogD (pH = 7.4): 1.5327419
• Log P: 1.8197387
• 摩尔折射率: 101.1364 cm^3
• 极化性: 32.533546 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: 5
• 质子供体: 2
• Log P: 0.48
• LOG S: -2.14
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 7