2-(4-{[3-(4-cyclohexylphenyl)-1-methyl-1H-pyrazol-4-yl]methyl}piperazin-1-yl)-N,N-dimethylacetamide

• ChemBase编号: 564578
• 分子式: C25H37N5O
• 平均质量: 423.59418
• 单一同位素质量: 423.29981083
• SMILES: c1(c(nn(c1)C)c1ccc(cc1)C1CCCCC1)CN1CCN(CC(=O)N(C)C)CC1
• Canonical SMILES: CN(C(=O)CN1CCN(CC1)Cc1cn(nc1c1ccc(cc1)C1CCCCC1)C)C
• InChI: InChI=1S/C25H37N5O/c1-27(2)24(31)19-30-15-13-29(14-16-30)18-23-17-28(3)26-25(23)22-11-9-21(10-12-22)20-7-5-4-6-8-20/h9-12,17,20H,4-8,13-16,18-19H2,1-3H3
• InChIKey: DKWWVPWHJOCNGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[3-(4-cyclohexylphenyl)-1-methyl-1H-pyrazol-4-yl]methyl}piperazin-1-yl)-N,N-dimethylacetamide
• IUPAC传统名: 2-(4-{[3-(4-cyclohexylphenyl)-1-methylpyrazol-4-yl]methyl}piperazin-1-yl)-N,N-dimethylacetamide
• 别名: 2-(4-{[3-(4-cyclohexylphenyl)-1-methyl-1H-pyrazol-4-yl]methyl}-1-piperazinyl)-N,N-dimethylacetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3572488
• LogD (pH = 7.4): 3.036005
• Log P: 3.45608
• 摩尔折射率: 138.2102 cm^3
• 极化性: 50.223972 Å^3
• 极化表面积: 44.61 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: 5
• 质子供体: 0
• Log P: 4.68
• LOG S: -2.72
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 6