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

• ChemBase编号: 708792
• 分子式: C16H15F3N6O
• 平均质量: 364.3251096
• 单一同位素质量: 364.12594379
• SMILES: c1(nnn(c1)Cc1cc(C(F)(F)F)ccc1)C(=O)N(Cc1n[nH]cc1)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)Cc1cccc(c1)C(F)(F)F)Cc1n[nH]cc1
• InChI: InChI=1S/C16H15F3N6O/c1-24(9-13-5-6-20-21-13)15(26)14-10-25(23-22-14)8-11-3-2-4-12(7-11)16(17,18)19/h2-7,10H,8-9H2,1H3,(H,20,21)
• InChIKey: DSSQVJNJIOATCS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.185395
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.416465
• LogD (pH = 7.4): 2.4165225
• Log P: 2.4165235
• 摩尔折射率: 100.1823 cm^3
• 极化性: 31.775166 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: 4
• 质子供体: 1
• Log P: 0.05
• LOG S: -3.21
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 6