N-[(1r,4r)-4-hydroxycyclohexyl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 566481
• 分子式: C11H14F3N3O2
• 平均质量: 277.2429696
• 单一同位素质量: 277.10381136
• SMILES: c1(cc(n[nH]1)C(F)(F)F)C(=O)N[C@@H]1CC[C@H](CC1)O
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)NC(=O)c1[nH]nc(c1)C(F)(F)F
• InChI: InChI=1S/C11H14F3N3O2/c12-11(13,14)9-5-8(16-17-9)10(19)15-6-1-3-7(18)4-2-6/h5-7,18H,1-4H2,(H,15,19)(H,16,17)/t6-,7-
• InChIKey: SLLBPXQSDLQUCM-LJGSYFOKSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1r,4r)-4-hydroxycyclohexyl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(1r,4r)-4-hydroxycyclohexyl]-5-(trifluoromethyl)-2H-pyrazole-3-carboxamide
• 别名: N-(trans-4-hydroxycyclohexyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.36551
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.9474208
• LogD (pH = 7.4): 0.9045023
• Log P: 0.9479981
• 摩尔折射率: 61.8834 cm^3
• 极化性: 22.33411 Å^3
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 0.24
• LOG S: -2.74
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 3