2-methyl-N-{2-oxo-2-[3-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]ethyl}propanamide

• ChemBase编号: 359107
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(c(cn[nH]1)c1ccccc1)C1CN(C(=O)CNC(=O)C(C)C)CCC1
• Canonical SMILES: O=C(C(C)C)NCC(=O)N1CCCC(C1)c1[nH]ncc1c1ccccc1
• InChI: InChI=1S/C20H26N4O2/c1-14(2)20(26)21-12-18(25)24-10-6-9-16(13-24)19-17(11-22-23-19)15-7-4-3-5-8-15/h3-5,7-8,11,14,16H,6,9-10,12-13H2,1-2H3,(H,21,26)(H,22,23)
• InChIKey: IUTGQITVUUDGOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-{2-oxo-2-[3-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]ethyl}propanamide
• IUPAC传统名: 2-methyl-N-{2-oxo-2-[3-(4-phenyl-2H-pyrazol-3-yl)piperidin-1-yl]ethyl}propanamide
• 别名: 2-methyl-N-{2-oxo-2-[3-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]ethyl}propanamide

理论计算性质

JChem

• Acid pKa: 13.048571
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6614394
• LogD (pH = 7.4): 1.6615037
• Log P: 1.6615053
• 摩尔折射率: 101.7291 cm^3
• 极化性: 40.029556 Å^3
• 极化表面积: 78.09 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: 3
• 质子供体: 2
• Log P: 2.49
• LOG S: -3.91
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 5