4-{[3-(4-cyclohexylphenyl)-1-methyl-1H-pyrazol-4-yl]methyl}piperazine-1-carboxamide

• ChemBase编号: 575249
• 分子式: C22H31N5O
• 平均质量: 381.51444
• 单一同位素质量: 381.25286064
• SMILES: c1(c(nn(c1)C)c1ccc(cc1)C1CCCCC1)CN1CCN(C(=O)N)CC1
• Canonical SMILES: NC(=O)N1CCN(CC1)Cc1cn(nc1c1ccc(cc1)C1CCCCC1)C
• InChI: InChI=1S/C22H31N5O/c1-25-15-20(16-26-11-13-27(14-12-26)22(23)28)21(24-25)19-9-7-18(8-10-19)17-5-3-2-4-6-17/h7-10,15,17H,2-6,11-14,16H2,1H3,(H2,23,28)
• InChIKey: JUKHVHKABOIHDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(4-cyclohexylphenyl)-1-methyl-1H-pyrazol-4-yl]methyl}piperazine-1-carboxamide
• IUPAC传统名: 4-{[3-(4-cyclohexylphenyl)-1-methylpyrazol-4-yl]methyl}piperazine-1-carboxamide
• 别名: 4-{[3-(4-cyclohexylphenyl)-1-methyl-1H-pyrazol-4-yl]methyl}-1-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.60629
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7390194
• LogD (pH = 7.4): 3.0905864
• Log P: 3.231036
• 摩尔折射率: 123.4579 cm^3
• 极化性: 44.287865 Å^3
• 极化表面积: 67.39 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: 3
• 质子供体: 1
• Log P: 2.29
• LOG S: -3.94
• 极化表面积: 67.39 Å^2
• 可自由旋转的化学键: 4