1-cyclopentyl-4-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)piperazin-2-one

• ChemBase编号: 786561
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: c1(n(nc(c1)CCC)C)C(=O)N1CC(=O)N(CC1)C1CCCC1
• Canonical SMILES: CCCc1nn(c(c1)C(=O)N1CCN(C(=O)C1)C1CCCC1)C
• InChI: InChI=1S/C17H26N4O2/c1-3-6-13-11-15(19(2)18-13)17(23)20-9-10-21(16(22)12-20)14-7-4-5-8-14/h11,14H,3-10,12H2,1-2H3
• InChIKey: XNENBXXMGHEHNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-4-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)piperazin-2-one
• IUPAC传统名: 1-cyclopentyl-4-(2-methyl-5-propylpyrazole-3-carbonyl)piperazin-2-one
• 别名: 1-cyclopentyl-4-[(1-methyl-3-propyl-1H-pyrazol-5-yl)carbonyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 18.415886
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1970559
• LogD (pH = 7.4): 1.1971427
• Log P: 1.1971439
• 摩尔折射率: 99.6745 cm^3
• 极化性: 33.534348 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.14
• LOG S: -2.95
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4