N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-1-{[2-(trifluoromethyl)phenyl]methyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 549476
• 分子式: C18H18F3N5OS
• 平均质量: 409.4286296
• 单一同位素质量: 409.11841588
• SMILES: c1(nnn(c1)Cc1c(C(F)(F)F)cccc1)C(=O)NCCCc1c(ncs1)C
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1C(F)(F)F)NCCCc1scnc1C
• InChI: InChI=1S/C18H18F3N5OS/c1-12-16(28-11-23-12)7-4-8-22-17(27)15-10-26(25-24-15)9-13-5-2-3-6-14(13)18(19,20)21/h2-3,5-6,10-11H,4,7-9H2,1H3,(H,22,27)
• InChIKey: FGZGWJZHLZBYQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-1-{[2-(trifluoromethyl)phenyl]methyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-1-{[2-(trifluoromethyl)phenyl]methyl}-1,2,3-triazole-4-carboxamide
• 别名: N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-1-[2-(trifluoromethyl)benzyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.722793
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.462687
• LogD (pH = 7.4): 3.4630013
• Log P: 3.4630237
• 摩尔折射率: 111.2144 cm^3
• 极化性: 36.33621 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.64
• LOG S: -6.15
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 7