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

• ChemBase编号: 507452
• 分子式: C15H23ClN4O
• 平均质量: 310.82232
• 单一同位素质量: 310.15603906
• SMILES: c1(c(c(n[nH]1)C)Cl)CN1CC(=O)N(CC1)C1CCCCC1
• Canonical SMILES: O=C1CN(CCN1C1CCCCC1)Cc1[nH]nc(c1Cl)C
• InChI: InChI=1S/C15H23ClN4O/c1-11-15(16)13(18-17-11)9-19-7-8-20(14(21)10-19)12-5-3-2-4-6-12/h12H,2-10H2,1H3,(H,17,18)
• InChIKey: CSUACQGCDUUAEM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.743039
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5879476
• LogD (pH = 7.4): 1.6199571
• Log P: 1.620381
• 摩尔折射率: 84.3073 cm^3
• 极化性: 32.35751 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.4
• LOG S: -3.52
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3