3-(4-{[3-(4-cyclohexylphenyl)-1-methyl-1H-pyrazol-4-yl]methyl}piperazin-1-yl)propanamide

• ChemBase编号: 349905
• 分子式: C24H35N5O
• 平均质量: 409.5676
• 单一同位素质量: 409.28416077
• SMILES: c1(c(nn(c1)C)c1ccc(cc1)C1CCCCC1)CN1CCN(CCC(=O)N)CC1
• Canonical SMILES: NC(=O)CCN1CCN(CC1)Cc1cn(nc1c1ccc(cc1)C1CCCCC1)C
• InChI: InChI=1S/C24H35N5O/c1-27-17-22(18-29-15-13-28(14-16-29)12-11-23(25)30)24(26-27)21-9-7-20(8-10-21)19-5-3-2-4-6-19/h7-10,17,19H,2-6,11-16,18H2,1H3,(H2,25,30)
• InChIKey: UFGFPMLKPTYSJI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.519121
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3368129
• LogD (pH = 7.4): 2.081705
• Log P: 3.2457407
• 摩尔折射率: 133.1162 cm^3
• 极化性: 48.378376 Å^3
• 极化表面积: 67.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.06
• LOG S: -2.39
• 极化表面积: 67.39 Å^2
• 可自由旋转的化学键: 7