N,N-dimethyl-4-[1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]piperazine-1-carboxamide

• ChemBase编号: 434985
• 分子式: C15H25N5O2
• 平均质量: 307.3913
• 单一同位素质量: 307.20082507
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)N1CCN(C(=O)N(C)C)CC1
• Canonical SMILES: O=C(N1CCN(CC1)C(=O)c1cc(nn1C)C(C)C)N(C)C
• InChI: InChI=1S/C15H25N5O2/c1-11(2)12-10-13(18(5)16-12)14(21)19-6-8-20(9-7-19)15(22)17(3)4/h10-11H,6-9H2,1-5H3
• InChIKey: LPECWOUMENKIDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-4-[1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]piperazine-1-carboxamide
• IUPAC传统名: 4-(5-isopropyl-2-methylpyrazole-3-carbonyl)-N,N-dimethylpiperazine-1-carboxamide
• 别名: 4-[(3-isopropyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-N,N-dimethyl-1-piperazinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.18173845
• LogD (pH = 7.4): 0.1818113
• Log P: 0.18181223
• 摩尔折射率: 96.295 cm^3
• 极化性: 31.736204 Å^3
• 极化表面积: 61.68 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: 0
• Log P: -0.72
• LOG S: -2.14
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 2