N-({1-[ethyl(methyl)amino]cyclohexyl}methyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 377398
• 分子式: C15H23F3N4O
• 平均质量: 332.3645296
• 单一同位素质量: 332.18239604
• SMILES: c1(cc(n[nH]1)C(F)(F)F)C(=O)NCC1(N(CC)C)CCCCC1
• Canonical SMILES: CCN(C1(CCCCC1)CNC(=O)c1[nH]nc(c1)C(F)(F)F)C
• InChI: InChI=1S/C15H23F3N4O/c1-3-22(2)14(7-5-4-6-8-14)10-19-13(23)11-9-12(21-20-11)15(16,17)18/h9H,3-8,10H2,1-2H3,(H,19,23)(H,20,21)
• InChIKey: REVNKRYYFUKTLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[ethyl(methyl)amino]cyclohexyl}methyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-({1-[ethyl(methyl)amino]cyclohexyl}methyl)-5-(trifluoromethyl)-2H-pyrazole-3-carboxamide
• 别名: N-({1-[ethyl(methyl)amino]cyclohexyl}methyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.350489
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.7834659
• LogD (pH = 7.4): 0.34437644
• Log P: 1.2083228
• 摩尔折射率: 82.8712 cm^3
• 极化性: 30.34878 Å^3
• 极化表面积: 61.02 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: 3
• 质子供体: 2
• Log P: 2.27
• LOG S: -3.56
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6