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

• ChemBase编号: 509540
• 分子式: C17H17F3N6O
• 平均质量: 378.3516896
• 单一同位素质量: 378.14159385
• SMILES: c1(nnn(c1)Cc1c(C(F)(F)F)cccc1)C(=O)N(Cc1n[nH]c(c1)C)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)Cc1ccccc1C(F)(F)F)Cc1n[nH]c(c1)C
• InChI: InChI=1S/C17H17F3N6O/c1-11-7-13(22-21-11)9-25(2)16(27)15-10-26(24-23-15)8-12-5-3-4-6-14(12)17(18,19)20/h3-7,10H,8-9H2,1-2H3,(H,21,22)
• InChIKey: CLVIEVAONWZEMU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.482858
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6159213
• LogD (pH = 7.4): 2.6160827
• Log P: 2.6160848
• 摩尔折射率: 105.332 cm^3
• 极化性: 33.5141 Å^3
• 极化表面积: 79.7 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: 1.6
• LOG S: -5.02
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5