N-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}-1-phenyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 681070
• 分子式: C16H13F3N6O
• 平均质量: 362.3092296
• 单一同位素质量: 362.11029373
• SMILES: c1(nnn(c1)c1ccccc1)C(=O)NCc1nc(C(F)(F)F)cc(n1)C
• Canonical SMILES: Cc1nc(CNC(=O)c2nnn(c2)c2ccccc2)nc(c1)C(F)(F)F
• InChI: InChI=1S/C16H13F3N6O/c1-10-7-13(16(17,18)19)22-14(21-10)8-20-15(26)12-9-25(24-23-12)11-5-3-2-4-6-11/h2-7,9H,8H2,1H3,(H,20,26)
• InChIKey: CHNTWYNGRLKDSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}-1-phenyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}-1-phenyl-1,2,3-triazole-4-carboxamide
• 别名: N-{[4-methyl-6-(trifluoromethyl)-2-pyrimidinyl]methyl}-1-phenyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 11.351739
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5964198
• LogD (pH = 7.4): 2.596383
• Log P: 2.5964274
• 摩尔折射率: 87.3606 cm^3
• 极化性: 31.961723 Å^3
• 极化表面积: 85.59 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 1.75
• LOG S: -3.34
• 极化表面积: 85.59 Å^2