1-cyclopentyl-4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]piperazin-2-one

• ChemBase编号: 555627
• 分子式: C15H24N4O
• 平均质量: 276.37726
• 单一同位素质量: 276.19501141
• SMILES: c1(c([nH]nc1C)C)CN1CC(=O)N(CC1)C1CCCC1
• Canonical SMILES: O=C1CN(CCN1C1CCCC1)Cc1c(C)n[nH]c1C
• InChI: InChI=1S/C15H24N4O/c1-11-14(12(2)17-16-11)9-18-7-8-19(15(20)10-18)13-5-3-4-6-13/h13H,3-10H2,1-2H3,(H,16,17)
• InChIKey: AQJIMPLMWZNXEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]piperazin-2-one
• IUPAC传统名: 1-cyclopentyl-4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]piperazin-2-one
• 别名: 1-cyclopentyl-4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]piperazin-2-one

理论计算性质

JChem

• Acid pKa: 15.04716
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.22019964
• LogD (pH = 7.4): 0.8337732
• Log P: 0.85132784
• 摩尔折射率: 80.1737 cm^3
• 极化性: 30.351906 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: 1.35
• LOG S: -2.37
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3