4-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]-3-methyl-1-(2-methylpropyl)piperazin-2-one

• ChemBase编号: 841263
• 分子式: C14H23ClN4O
• 平均质量: 298.81162
• 单一同位素质量: 298.15603906
• SMILES: c1(c(c(n[nH]1)C)Cl)CN1C(C(=O)N(CC1)CC(C)C)C
• Canonical SMILES: CC(CN1CCN(C(C1=O)C)Cc1[nH]nc(c1Cl)C)C
• InChI: InChI=1S/C14H23ClN4O/c1-9(2)7-19-6-5-18(11(4)14(19)20)8-12-13(15)10(3)16-17-12/h9,11H,5-8H2,1-4H3,(H,16,17)
• InChIKey: MKXBBAVRWMLWMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]-3-methyl-1-(2-methylpropyl)piperazin-2-one
• IUPAC传统名: 4-[(4-chloro-5-methyl-2H-pyrazol-3-yl)methyl]-3-methyl-1-(2-methylpropyl)piperazin-2-one
• 别名: 4-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]-1-isobutyl-3-methylpiperazin-2-one

理论计算性质

JChem

• Acid pKa: 13.742855
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5878308
• LogD (pH = 7.4): 1.6335623
• Log P: 1.6341778
• 摩尔折射率: 81.5312 cm^3
• 极化性: 31.241861 Å^3
• 极化表面积: 52.23 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: 2.24
• LOG S: -3.29
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4