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

• ChemBase编号: 821590
• 分子式: C16H14F3N5OS
• 平均质量: 381.3754696
• 单一同位素质量: 381.08711575
• SMILES: c1(nnn(c1)Cc1cc(C(F)(F)F)ccc1)C(=O)N(Cc1nccs1)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)Cc1cccc(c1)C(F)(F)F)Cc1nccs1
• InChI: InChI=1S/C16H14F3N5OS/c1-23(10-14-20-5-6-26-14)15(25)13-9-24(22-21-13)8-11-3-2-4-12(7-11)16(17,18)19/h2-7,9H,8,10H2,1H3
• InChIKey: PBNFVRRKDUDMQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(1,3-thiazol-2-ylmethyl)-1-{[3-(trifluoromethyl)phenyl]methyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-methyl-N-(1,3-thiazol-2-ylmethyl)-1-{[3-(trifluoromethyl)phenyl]methyl}-1,2,3-triazole-4-carboxamide
• 别名: N-methyl-N-(1,3-thiazol-2-ylmethyl)-1-[3-(trifluoromethyl)benzyl]-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): 2.762633
• LogD (pH = 7.4): 2.7628243
• Log P: 2.7628267
• 摩尔折射率: 101.5525 cm^3
• 极化性: 32.79406 Å^3
• 极化表面积: 63.91 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: 0
• Log P: 1.2
• LOG S: -3.0
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 6