methyl 2-[3-oxo-1-(3-propyl-1H-pyrazole-5-carbonyl)piperazin-2-yl]acetate

• ChemBase编号: 768666
• 分子式: C14H20N4O4
• 平均质量: 308.333
• 单一同位素质量: 308.14845514
• SMILES: c1(C(=O)N2C(C(=O)NCC2)CC(=O)OC)[nH]nc(c1)CCC
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)N1CCNC(=O)C1CC(=O)OC
• InChI: InChI=1S/C14H20N4O4/c1-3-4-9-7-10(17-16-9)14(21)18-6-5-15-13(20)11(18)8-12(19)22-2/h7,11H,3-6,8H2,1-2H3,(H,15,20)(H,16,17)
• InChIKey: MAXMZXSTUQJOBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[3-oxo-1-(3-propyl-1H-pyrazole-5-carbonyl)piperazin-2-yl]acetate
• IUPAC传统名: methyl 2-[3-oxo-1-(5-propyl-2H-pyrazole-3-carbonyl)piperazin-2-yl]acetate
• 别名: methyl {3-oxo-1-[(3-propyl-1H-pyrazol-5-yl)carbonyl]piperazin-2-yl}acetate

理论计算性质

JChem

• Acid pKa: 9.754217
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.43220666
• LogD (pH = 7.4): -0.4339352
• Log P: -0.43206376
• 摩尔折射率: 78.447 cm^3
• 极化性: 29.693624 Å^3
• 极化表面积: 104.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.05
• LOG S: -2.35
• 极化表面积: 104.39 Å^2
• 可自由旋转的化学键: 6