4-[1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-N,N-dimethylpiperazine-1-carboxamide

• ChemBase编号: 667934
• 分子式: C17H29N5O2
• 平均质量: 335.44446
• 单一同位素质量: 335.23212519
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)N1CCN(C(=O)N(C)C)CC1
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCN(CC1)C(=O)N(C)C)CC(C)C
• InChI: InChI=1S/C17H29N5O2/c1-6-22-15(12-14(18-22)11-13(2)3)16(23)20-7-9-21(10-8-20)17(24)19(4)5/h12-13H,6-11H2,1-5H3
• InChIKey: UZHWJUXSERESEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-N,N-dimethylpiperazine-1-carboxamide
• IUPAC传统名: 4-[2-ethyl-5-(2-methylpropyl)pyrazole-3-carbonyl]-N,N-dimethylpiperazine-1-carboxamide
• 别名: 4-[(1-ethyl-3-isobutyl-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): 0.7271427
• LogD (pH = 7.4): 0.72722065
• Log P: 0.72722167
• 摩尔折射率: 105.6187 cm^3
• 极化性: 35.403084 Å^3
• 极化表面积: 61.68 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: 0.34
• LOG S: -3.25
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 4