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

• ChemBase编号: 688843
• 分子式: C19H19FN4OS
• 平均质量: 370.4437632
• 单一同位素质量: 370.12636047
• SMILES: c1(nnn(c1)Cc1ccc(F)cc1)C(=O)N(Cc1cc(SC)ccc1)C
• Canonical SMILES: CSc1cccc(c1)CN(C(=O)c1nnn(c1)Cc1ccc(cc1)F)C
• InChI: InChI=1S/C19H19FN4OS/c1-23(11-15-4-3-5-17(10-15)26-2)19(25)18-13-24(22-21-18)12-14-6-8-16(20)9-7-14/h3-10,13H,11-12H2,1-2H3
• InChIKey: XGYZLDNWTIWQTP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.923938
• LogD (pH = 7.4): 3.923938
• Log P: 3.923938
• 摩尔折射率: 114.0187 cm^3
• 极化性: 38.282806 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: 1.92
• LOG S: -3.54
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6