methyl 2-(1-{[3-(3-chlorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}-3-oxopiperazin-2-yl)acetate

• ChemBase编号: 685070
• 分子式: C18H21ClN4O3
• 平均质量: 376.83734
• 单一同位素质量: 376.13021823
• SMILES: c1(c(nn(c1)C)c1cc(Cl)ccc1)CN1C(C(=O)NCC1)CC(=O)OC
• Canonical SMILES: COC(=O)CC1C(=O)NCCN1Cc1cn(nc1c1cccc(c1)Cl)C
• InChI: InChI=1S/C18H21ClN4O3/c1-22-10-13(17(21-22)12-4-3-5-14(19)8-12)11-23-7-6-20-18(25)15(23)9-16(24)26-2/h3-5,8,10,15H,6-7,9,11H2,1-2H3,(H,20,25)
• InChIKey: OJEDOMQXPCCLEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(1-{[3-(3-chlorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}-3-oxopiperazin-2-yl)acetate
• IUPAC传统名: methyl 2-(1-{[3-(3-chlorophenyl)-1-methylpyrazol-4-yl]methyl}-3-oxopiperazin-2-yl)acetate
• 别名: methyl (1-{[3-(3-chlorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}-3-oxo-2-piperazinyl)acetate

理论计算性质

JChem

• Acid pKa: 13.33667
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2013885
• LogD (pH = 7.4): 1.7608422
• Log P: 1.7756612
• 摩尔折射率: 109.206 cm^3
• 极化性: 39.224457 Å^3
• 极化表面积: 76.46 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: 6
• 质子供体: 1
• Log P: 2.54
• LOG S: -2.51
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5