methyl 2-{1-[3-(5-methylfuran-2-yl)-1H-pyrazole-5-carbonyl]-3-oxopiperazin-2-yl}acetate

• ChemBase编号: 651462
• 分子式: C16H18N4O5
• 平均质量: 346.33792
• 单一同位素质量: 346.1277197
• SMILES: c1(C(=O)N2C(C(=O)NCC2)CC(=O)OC)cc(n[nH]1)c1oc(cc1)C
• Canonical SMILES: COC(=O)CC1C(=O)NCCN1C(=O)c1[nH]nc(c1)c1ccc(o1)C
• InChI: InChI=1S/C16H18N4O5/c1-9-3-4-13(25-9)10-7-11(19-18-10)16(23)20-6-5-17-15(22)12(20)8-14(21)24-2/h3-4,7,12H,5-6,8H2,1-2H3,(H,17,22)(H,18,19)
• InChIKey: YUTFMBZNCOBNDC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.652103
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.4159545
• LogD (pH = 7.4): -0.43870947
• Log P: -0.41565478
• 摩尔折射率: 86.9324 cm^3
• 极化性: 33.803867 Å^3
• 极化表面积: 117.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.78
• LOG S: -1.51
• 极化表面积: 117.53 Å^2
• 可自由旋转的化学键: 5