N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-2-{1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-methylacetamide

• ChemBase编号: 537865
• 分子式: C20H26FN5O2
• 平均质量: 387.4511432
• 单一同位素质量: 387.20705332
• SMILES: c1(c(nn(c1)C)C)CN(C(=O)CC1N(Cc2c(F)cccc2)CCNC1=O)C
• Canonical SMILES: Cn1cc(c(n1)C)CN(C(=O)CC1C(=O)NCCN1Cc1ccccc1F)C
• InChI: InChI=1S/C20H26FN5O2/c1-14-16(12-25(3)23-14)11-24(2)19(27)10-18-20(28)22-8-9-26(18)13-15-6-4-5-7-17(15)21/h4-7,12,18H,8-11,13H2,1-3H3,(H,22,28)
• InChIKey: KXTDSPXIJWEWFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-2-{1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-methylacetamide
• IUPAC传统名: N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-{1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-methylacetamide
• 别名: N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-2-[1-(2-fluorobenzyl)-3-oxo-2-piperazinyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 13.30937
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.21776643
• LogD (pH = 7.4): 0.6229751
• Log P: 0.6316015
• 摩尔折射率: 115.904 cm^3
• 极化性: 39.732933 Å^3
• 极化表面积: 70.47 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: 5
• 质子供体: 1
• Log P: 1.48
• LOG S: -1.46
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 6