N-(1-cyclopentyl-4-methyl-1H-pyrazol-5-yl)-3-oxopiperazine-1-carboxamide

• ChemBase编号: 734309
• 分子式: C14H21N5O2
• 平均质量: 291.34884
• 单一同位素质量: 291.16952494
• SMILES: c1(NC(=O)N2CC(=O)NCC2)n(ncc1C)C1CCCC1
• Canonical SMILES: O=C1NCCN(C1)C(=O)Nc1c(C)cnn1C1CCCC1
• InChI: InChI=1S/C14H21N5O2/c1-10-8-16-19(11-4-2-3-5-11)13(10)17-14(21)18-7-6-15-12(20)9-18/h8,11H,2-7,9H2,1H3,(H,15,20)(H,17,21)
• InChIKey: USXIDGFDPIWXST-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.433425
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.43317702
• LogD (pH = 7.4): 0.4332279
• Log P: 0.4332289
• 摩尔折射率: 89.8367 cm^3
• 极化性: 29.3854 Å^3
• 极化表面积: 79.26 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: 2
• Log P: -0.63
• LOG S: -2.1
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 2