4-(3-cyclohexyl-1H-pyrazole-4-carbonyl)-3-(4-fluorophenyl)piperazin-2-one

• ChemBase编号: 527814
• 分子式: C20H23FN4O2
• 平均质量: 370.4206232
• 单一同位素质量: 370.18050422
• SMILES: c1(C(=O)N2C(C(=O)NCC2)c2ccc(cc2)F)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: O=C1NCCN(C1c1ccc(cc1)F)C(=O)c1c[nH]nc1C1CCCCC1
• InChI: InChI=1S/C20H23FN4O2/c21-15-8-6-14(7-9-15)18-19(26)22-10-11-25(18)20(27)16-12-23-24-17(16)13-4-2-1-3-5-13/h6-9,12-13,18H,1-5,10-11H2,(H,22,26)(H,23,24)
• InChIKey: GERHDJXKTYVEQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-cyclohexyl-1H-pyrazole-4-carbonyl)-3-(4-fluorophenyl)piperazin-2-one
• IUPAC传统名: 4-(3-cyclohexyl-1H-pyrazole-4-carbonyl)-3-(4-fluorophenyl)piperazin-2-one
• 别名: 4-[(3-cyclohexyl-1H-pyrazol-4-yl)carbonyl]-3-(4-fluorophenyl)piperazin-2-one

理论计算性质

JChem

• Acid pKa: 11.091368
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6225073
• LogD (pH = 7.4): 2.6225288
• Log P: 2.6226177
• 摩尔折射率: 99.8197 cm^3
• 极化性: 37.362247 Å^3
• 极化表面积: 78.09 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: 2
• Log P: 1.24
• LOG S: -2.96
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 3