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

• ChemBase编号: 606265
• 分子式: C24H25FN4O3
• 平均质量: 436.4787032
• 单一同位素质量: 436.1910689
• SMILES: c1(c(nn(c1)c1cc(ccc1)C)c1cc(F)ccc1)CN1C(C(=O)NCC1)CC(=O)OC
• Canonical SMILES: COC(=O)CC1C(=O)NCCN1Cc1cn(nc1c1cccc(c1)F)c1cccc(c1)C
• InChI: InChI=1S/C24H25FN4O3/c1-16-5-3-8-20(11-16)29-15-18(23(27-29)17-6-4-7-19(25)12-17)14-28-10-9-26-24(31)21(28)13-22(30)32-2/h3-8,11-12,15,21H,9-10,13-14H2,1-2H3,(H,26,31)
• InChIKey: BGLWPYJBAPURIH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.3953
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9257846
• LogD (pH = 7.4): 3.4715283
• Log P: 3.4856982
• 摩尔折射率: 119.1171 cm^3
• 极化性: 47.266987 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.41
• LOG S: -4.27
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6