4-[3-(4-ethylphenyl)-1H-pyrazole-5-carbonyl]-3-(2-hydroxyethyl)piperazin-2-one

• ChemBase编号: 318049
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: c1(C(=O)N2C(C(=O)NCC2)CCO)cc(n[nH]1)c1ccc(cc1)CC
• Canonical SMILES: OCCC1C(=O)NCCN1C(=O)c1[nH]nc(c1)c1ccc(cc1)CC
• InChI: InChI=1S/C18H22N4O3/c1-2-12-3-5-13(6-4-12)14-11-15(21-20-14)18(25)22-9-8-19-17(24)16(22)7-10-23/h3-6,11,16,23H,2,7-10H2,1H3,(H,19,24)(H,20,21)
• InChIKey: NKMNAQHNIASTMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(4-ethylphenyl)-1H-pyrazole-5-carbonyl]-3-(2-hydroxyethyl)piperazin-2-one
• IUPAC传统名: 4-[5-(4-ethylphenyl)-2H-pyrazole-3-carbonyl]-3-(2-hydroxyethyl)piperazin-2-one
• 别名: 4-{[3-(4-ethylphenyl)-1H-pyrazol-5-yl]carbonyl}-3-(2-hydroxyethyl)piperazin-2-one

理论计算性质

JChem

• Acid pKa: 9.39381
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.7914209
• LogD (pH = 7.4): 0.7872193
• Log P: 0.7914949
• 摩尔折射率: 94.6386 cm^3
• 极化性: 36.68034 Å^3
• 极化表面积: 98.32 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: 4
• 质子供体: 3
• Log P: -1.27
• LOG S: -1.92
• 极化表面积: 98.32 Å^2
• 可自由旋转的化学键: 5