4-{[3-(3-chlorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}-1-cyclopentylpiperazin-2-one

• ChemBase编号: 449138
• 分子式: C20H25ClN4O
• 平均质量: 372.8917
• 单一同位素质量: 372.17168912
• SMILES: c1(c(nn(c1)C)c1cc(Cl)ccc1)CN1CC(=O)N(CC1)C1CCCC1
• Canonical SMILES: Clc1cccc(c1)c1nn(cc1CN1CCN(C(=O)C1)C1CCCC1)C
• InChI: InChI=1S/C20H25ClN4O/c1-23-12-16(20(22-23)15-5-4-6-17(21)11-15)13-24-9-10-25(19(26)14-24)18-7-2-3-8-18/h4-6,11-12,18H,2-3,7-10,13-14H2,1H3
• InChIKey: UVPCYEYRNRRGHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(3-chlorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}-1-cyclopentylpiperazin-2-one
• IUPAC传统名: 4-{[3-(3-chlorophenyl)-1-methylpyrazol-4-yl]methyl}-1-cyclopentylpiperazin-2-one
• 别名: 4-{[3-(3-chlorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}-1-cyclopentyl-2-piperazinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4820468
• LogD (pH = 7.4): 3.2531123
• Log P: 3.2811928
• 摩尔折射率: 115.2175 cm^3
• 极化性: 41.39729 Å^3
• 极化表面积: 41.37 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: 4
• 质子供体: 0
• Log P: 4.13
• LOG S: -3.52
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4