4-cyclopentyl-N-[3-methyl-1-(propan-2-yl)-1H-pyrazol-5-yl]-3-oxopiperazine-1-carboxamide

• ChemBase编号: 848026
• 分子式: C17H27N5O2
• 平均质量: 333.42858
• 单一同位素质量: 333.21647513
• SMILES: c1(n(nc(c1)C)C(C)C)NC(=O)N1CC(=O)N(CC1)C1CCCC1
• Canonical SMILES: O=C(N1CCN(C(=O)C1)C1CCCC1)Nc1cc(nn1C(C)C)C
• InChI: InChI=1S/C17H27N5O2/c1-12(2)22-15(10-13(3)19-22)18-17(24)20-8-9-21(16(23)11-20)14-6-4-5-7-14/h10,12,14H,4-9,11H2,1-3H3,(H,18,24)
• InChIKey: GNIWBIXRBQDWGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclopentyl-N-[3-methyl-1-(propan-2-yl)-1H-pyrazol-5-yl]-3-oxopiperazine-1-carboxamide
• IUPAC传统名: 4-cyclopentyl-N-(2-isopropyl-5-methylpyrazol-3-yl)-3-oxopiperazine-1-carboxamide
• 别名: 4-cyclopentyl-N-(1-isopropyl-3-methyl-1H-pyrazol-5-yl)-3-oxopiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.169541
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.04773
• LogD (pH = 7.4): 1.0482297
• Log P: 1.0482367
• 摩尔折射率: 103.4511 cm^3
• 极化性: 34.878704 Å^3
• 极化表面积: 70.47 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: 1.3
• LOG S: -2.74
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 3