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

• ChemBase编号: 615609
• 分子式: C14H22N4O3
• 平均质量: 294.34948
• 单一同位素质量: 294.16919058
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)N1CCN(C(=O)OC)CC1
• Canonical SMILES: COC(=O)N1CCN(CC1)C(=O)c1cc(nn1C)C(C)C
• InChI: InChI=1S/C14H22N4O3/c1-10(2)11-9-12(16(3)15-11)13(19)17-5-7-18(8-6-17)14(20)21-4/h9-10H,5-8H2,1-4H3
• InChIKey: JHWJVVDLLAVPFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]piperazine-1-carboxylate
• IUPAC传统名: methyl 4-(5-isopropyl-2-methylpyrazole-3-carbonyl)piperazine-1-carboxylate
• 别名: methyl 4-[(3-isopropyl-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): 0.687223
• LogD (pH = 7.4): 0.68729585
• Log P: 0.68729675
• 摩尔折射率: 89.4485 cm^3
• 极化性: 29.481783 Å^3
• 极化表面积: 67.67 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: 4
• 质子供体: 0
• Log P: -1.08
• LOG S: -1.74
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 3