1-[(4-fluorophenyl)methyl]-N-{[3-(methylsulfanyl)phenyl]methyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 449825
• 分子式: C18H17FN4OS
• 平均质量: 356.4171832
• 单一同位素质量: 356.1107104
• SMILES: c1(nnn(c1)Cc1ccc(F)cc1)C(=O)NCc1cc(SC)ccc1
• Canonical SMILES: CSc1cccc(c1)CNC(=O)c1nnn(c1)Cc1ccc(cc1)F
• InChI: InChI=1S/C18H17FN4OS/c1-25-16-4-2-3-14(9-16)10-20-18(24)17-12-23(22-21-17)11-13-5-7-15(19)8-6-13/h2-9,12H,10-11H2,1H3,(H,20,24)
• InChIKey: KNPBNDVLMIWQJE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.684965
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7002616
• LogD (pH = 7.4): 3.700242
• Log P: 3.700262
• 摩尔折射率: 109.122 cm^3
• 极化性: 36.44688 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.16
• LOG S: -5.68
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5