3-cyclohexyl-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 841719
• 分子式: C12H16F3N3O
• 平均质量: 275.2701496
• 单一同位素质量: 275.12454681
• SMILES: c1(c(n[nH]c1)C1CCCCC1)C(=O)NCC(F)(F)F
• Canonical SMILES: O=C(c1c[nH]nc1C1CCCCC1)NCC(F)(F)F
• InChI: InChI=1S/C12H16F3N3O/c13-12(14,15)7-16-11(19)9-6-17-18-10(9)8-4-2-1-3-5-8/h6,8H,1-5,7H2,(H,16,19)(H,17,18)
• InChIKey: ATMCLPFQRNXWQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclohexyl-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 3-cyclohexyl-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4-carboxamide
• 别名: 3-cyclohexyl-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.294533
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.5515966
• LogD (pH = 7.4): 2.5511642
• Log P: 2.551715
• 摩尔折射率: 64.9643 cm^3
• 极化性: 23.342129 Å^3
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.2
• LOG S: -3.94
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 4