1-[(2-fluorophenyl)methyl]-N-methyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 491818
• 分子式: C17H18FN5OS
• 平均质量: 359.4211232
• 单一同位素质量: 359.12160944
• SMILES: c1(nnn(c1)Cc1c(F)cccc1)C(=O)N(C(c1nc(cs1)C)C)C
• Canonical SMILES: Cc1csc(n1)C(N(C(=O)c1nnn(c1)Cc1ccccc1F)C)C
• InChI: InChI=1S/C17H18FN5OS/c1-11-10-25-16(19-11)12(2)22(3)17(24)15-9-23(21-20-15)8-13-6-4-5-7-14(13)18/h4-7,9-10,12H,8H2,1-3H3
• InChIKey: RQIKXRULASNDDK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.727688
• LogD (pH = 7.4): 2.727813
• Log P: 2.7278147
• 摩尔折射率: 104.8806 cm^3
• 极化性: 34.863255 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.64
• LOG S: -3.94
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5