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

• ChemBase编号: 427503
• 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)NCc1nc(sc1)C(C)C
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1F)NCc1csc(n1)C(C)C
• InChI: InChI=1S/C17H18FN5OS/c1-11(2)17-20-13(10-25-17)7-19-16(24)15-9-23(22-21-15)8-12-5-3-4-6-14(12)18/h3-6,9-11H,7-8H2,1-2H3,(H,19,24)
• InChIKey: MARSAUPAQFUXAC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.514829
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1782947
• LogD (pH = 7.4): 3.1788592
• Log P: 3.1788964
• 摩尔折射率: 104.6914 cm^3
• 极化性: 34.863365 Å^3
• 极化表面积: 72.7 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: 5
• 质子供体: 1
• Log P: 2.37
• LOG S: -5.2
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5