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

• ChemBase编号: 670230
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1CC(=O)N(CC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1CCN(CC1=O)C(=O)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C18H20N4O2/c1-12-5-7-13(8-6-12)22-10-9-21(11-16(22)23)18(24)17-14-3-2-4-15(14)19-20-17/h5-8H,2-4,9-11H2,1H3,(H,19,20)
• InChIKey: HRKMFVGASYAEGT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.751095
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8512956
• LogD (pH = 7.4): 1.8512993
• Log P: 1.8512995
• 摩尔折射率: 91.7079 cm^3
• 极化性: 33.829304 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.64
• LOG S: -2.11
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 2