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

• ChemBase编号: 651419
• 分子式: C17H15F3N6O
• 平均质量: 376.3358096
• 单一同位素质量: 376.12594379
• SMILES: c1(nnn(c1)Cc1cc(C(F)(F)F)ccc1)C(=O)N(Cc1nccnc1)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)Cc1cccc(c1)C(F)(F)F)Cc1cnccn1
• InChI: InChI=1S/C17H15F3N6O/c1-25(10-14-8-21-5-6-22-14)16(27)15-11-26(24-23-15)9-12-3-2-4-13(7-12)17(18,19)20/h2-8,11H,9-10H2,1H3
• InChIKey: QSAOMMSFSUTVSK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6769916
• LogD (pH = 7.4): 1.6769944
• Log P: 1.6769946
• 摩尔折射率: 102.1811 cm^3
• 极化性: 33.148277 Å^3
• 极化表面积: 76.8 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: 0
• Log P: -0.54
• LOG S: -2.79
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 6