4-(4-chloro-1,3-dimethyl-1H-pyrazole-5-carbonyl)-3-(2-hydroxyethyl)piperazin-2-one

• ChemBase编号: 693515
• 分子式: C12H17ClN4O3
• 平均质量: 300.74138
• 单一同位素质量: 300.0989181
• SMILES: c1(C(=O)N2C(C(=O)NCC2)CCO)n(nc(c1Cl)C)C
• Canonical SMILES: Cn1nc(c(c1C(=O)N1CCNC(=O)C1CCO)Cl)C
• InChI: InChI=1S/C12H17ClN4O3/c1-7-9(13)10(16(2)15-7)12(20)17-5-4-14-11(19)8(17)3-6-18/h8,18H,3-6H2,1-2H3,(H,14,19)
• InChIKey: VEYCASDMFILNKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-chloro-1,3-dimethyl-1H-pyrazole-5-carbonyl)-3-(2-hydroxyethyl)piperazin-2-one
• IUPAC传统名: 4-(4-chloro-2,5-dimethylpyrazole-3-carbonyl)-3-(2-hydroxyethyl)piperazin-2-one
• 别名: 4-[(4-chloro-1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]-3-(2-hydroxyethyl)piperazin-2-one

理论计算性质

JChem

• Acid pKa: 12.904393
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3405023
• LogD (pH = 7.4): -1.3404814
• Log P: -1.3404799
• 摩尔折射率: 84.8445 cm^3
• 极化性: 27.757332 Å^3
• 极化表面积: 87.46 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: 2
• Log P: -2.4
• LOG S: -0.65
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 3