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

• ChemBase编号: 708880
• 分子式: C12H15F3N6O
• 平均质量: 316.2823096
• 单一同位素质量: 316.12594379
• SMILES: c1(n(nc(c1)C)CC(CNC(=O)c1[nH]nnc1)C)C(F)(F)F
• Canonical SMILES: CC(Cn1nc(cc1C(F)(F)F)C)CNC(=O)c1cnn[nH]1
• InChI: InChI=1S/C12H15F3N6O/c1-7(4-16-11(22)9-5-17-20-18-9)6-21-10(12(13,14)15)3-8(2)19-21/h3,5,7H,4,6H2,1-2H3,(H,16,22)(H,17,18,20)
• InChIKey: YRMBFTONIFICKM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 6.1621504
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5053555
• LogD (pH = 7.4): -0.52023244
• Log P: 0.58895546
• 摩尔折射率: 84.6719 cm^3
• 极化性: 26.033762 Å^3
• 极化表面积: 88.49 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: 2
• Log P: 1.13
• LOG S: -2.47
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 6