1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-4-(3,4-dichlorophenyl)piperazine

• ChemBase编号: 552477
• 分子式: C17H18Cl2N4O
• 平均质量: 365.25702
• 单一同位素质量: 364.08576658
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1CCN(c2cc(c(cc2)Cl)Cl)CC1
• Canonical SMILES: Clc1cc(ccc1Cl)N1CCN(CC1)C(=O)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C17H18Cl2N4O/c18-13-5-4-11(10-14(13)19)22-6-8-23(9-7-22)17(24)16-12-2-1-3-15(12)20-21-16/h4-5,10H,1-3,6-9H2,(H,20,21)
• InChIKey: UVILSLBLGZBKND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-4-(3,4-dichlorophenyl)piperazine
• IUPAC传统名: 1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-4-(3,4-dichlorophenyl)piperazine
• 别名: 3-{[4-(3,4-dichlorophenyl)-1-piperazinyl]carbonyl}-1,4,5,6-tetrahydrocyclopenta[c]pyrazole

理论计算性质

JChem

• Acid pKa: 13.936577
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.679361
• LogD (pH = 7.4): 3.6793804
• Log P: 3.679381
• 摩尔折射率: 97.3161 cm^3
• 极化性: 35.814045 Å^3
• 极化表面积: 52.23 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: 2
• 质子供体: 1
• Log P: 2.22
• LOG S: -3.76
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 2