1-methyl-N-{[1-(4-methylpiperazin-1-yl)cyclohexyl]methyl}-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 634037
• 分子式: C18H28F3N5O
• 平均质量: 387.4430296
• 单一同位素质量: 387.2245952
• SMILES: c1(cc(nn1C)C(F)(F)F)C(=O)NCC1(N2CCN(CC2)C)CCCCC1
• Canonical SMILES: CN1CCN(CC1)C1(CCCCC1)CNC(=O)c1cc(nn1C)C(F)(F)F
• InChI: InChI=1S/C18H28F3N5O/c1-24-8-10-26(11-9-24)17(6-4-3-5-7-17)13-22-16(27)14-12-15(18(19,20)21)23-25(14)2/h12H,3-11,13H2,1-2H3,(H,22,27)
• InChIKey: SPJPMSYBQVAENV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-{[1-(4-methylpiperazin-1-yl)cyclohexyl]methyl}-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-methyl-N-{[1-(4-methylpiperazin-1-yl)cyclohexyl]methyl}-5-(trifluoromethyl)pyrazole-3-carboxamide
• 别名: 1-methyl-N-{[1-(4-methylpiperazin-1-yl)cyclohexyl]methyl}-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.01032
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.58519924
• LogD (pH = 7.4): 1.1748762
• Log P: 2.2479255
• 摩尔折射率: 109.3887 cm^3
• 极化性: 36.548607 Å^3
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.04
• LOG S: -2.91
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 5