N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 770883
• 分子式: C11H13F3N6O
• 平均质量: 302.2557296
• 单一同位素质量: 302.11029373
• SMILES: c1(cc(n[nH]1)C(F)(F)F)C(=O)NCc1n(cnn1)CCC
• Canonical SMILES: CCCn1cnnc1CNC(=O)c1[nH]nc(c1)C(F)(F)F
• InChI: InChI=1S/C11H13F3N6O/c1-2-3-20-6-16-19-9(20)5-15-10(21)7-4-8(18-17-7)11(12,13)14/h4,6H,2-3,5H2,1H3,(H,15,21)(H,17,18)
• InChIKey: JEXXBRGQVJRVHN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.361491
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.3564693
• LogD (pH = 7.4): 0.31328943
• Log P: 0.3571704
• 摩尔折射率: 70.4796 cm^3
• 极化性: 24.244158 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: 0.26
• LOG S: -2.94
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 5