methyl 4-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]piperazine-1-carboxylate

• ChemBase编号: 666099
• 分子式: C15H24N4O3
• 平均质量: 308.37606
• 单一同位素质量: 308.18484065
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)N1CCN(C(=O)OC)CC1
• Canonical SMILES: COC(=O)N1CCN(CC1)C(=O)c1cc(nn1C)CC(C)C
• InChI: InChI=1S/C15H24N4O3/c1-11(2)9-12-10-13(17(3)16-12)14(20)18-5-7-19(8-6-18)15(21)22-4/h10-11H,5-9H2,1-4H3
• InChIKey: LJRFSRQFJLLKIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]piperazine-1-carboxylate
• IUPAC传统名: methyl 4-[2-methyl-5-(2-methylpropyl)pyrazole-3-carbonyl]piperazine-1-carboxylate
• 别名: methyl 4-[(3-isobutyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.87581384
• LogD (pH = 7.4): 0.87589717
• Log P: 0.87589824
• 摩尔折射率: 94.0236 cm^3
• 极化性: 31.311138 Å^3
• 极化表面积: 67.67 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: 4
• 质子供体: 0
• Log P: -0.55
• LOG S: -2.29
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 4