2-(1-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-3-oxopiperazin-2-yl)-N-methylacetamide

• ChemBase编号: 761884
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: c1(c(c2c(ccc(c2)C)C)n[nH]c1)CN1C(C(=O)NCC1)CC(=O)NC
• Canonical SMILES: CNC(=O)CC1C(=O)NCCN1Cc1c[nH]nc1c1cc(C)ccc1C
• InChI: InChI=1S/C19H25N5O2/c1-12-4-5-13(2)15(8-12)18-14(10-22-23-18)11-24-7-6-21-19(26)16(24)9-17(25)20-3/h4-5,8,10,16H,6-7,9,11H2,1-3H3,(H,20,25)(H,21,26)(H,22,23)
• InChIKey: TYMUAORDQWOLKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-3-oxopiperazin-2-yl)-N-methylacetamide
• IUPAC传统名: 2-(1-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-3-oxopiperazin-2-yl)-N-methylacetamide
• 别名: 2-(1-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-3-oxopiperazin-2-yl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 13.947141
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.33723065
• LogD (pH = 7.4): 1.2979181
• Log P: 1.3456227
• 摩尔折射率: 101.2174 cm^3
• 极化性: 39.553528 Å^3
• 极化表面积: 90.12 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: 0.24
• LOG S: -3.31
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 5