4-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-3-methyl-1-[(4-methylphenyl)methyl]piperazin-2-one

• ChemBase编号: 792113
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: c1(C(=O)N2C(C(=O)N(CC2)Cc2ccc(cc2)C)C)n[nH]c2c1CCC2
• Canonical SMILES: Cc1ccc(cc1)CN1CCN(C(C1=O)C)C(=O)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C20H24N4O2/c1-13-6-8-15(9-7-13)12-23-10-11-24(14(2)19(23)25)20(26)18-16-4-3-5-17(16)21-22-18/h6-9,14H,3-5,10-12H2,1-2H3,(H,21,22)
• InChIKey: CBJXDGMYQLSZAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-3-methyl-1-[(4-methylphenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-3-methyl-1-[(4-methylphenyl)methyl]piperazin-2-one
• 别名: 3-methyl-1-(4-methylbenzyl)-4-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylcarbonyl)piperazin-2-one

理论计算性质

JChem

• Acid pKa: 13.881103
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4865746
• LogD (pH = 7.4): 2.4865782
• Log P: 2.4865785
• 摩尔折射率: 101.0368 cm^3
• 极化性: 37.51327 Å^3
• 极化表面积: 69.3 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: 3.08
• LOG S: -4.4
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3