3-methyl-N-{1-[1-(3-phenylprop-2-ynoyl)piperidin-4-yl]-1H-pyrazol-5-yl}butanamide

• ChemBase编号: 408060
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: c1(n(ncc1)C1CCN(C(=O)C#Cc2ccccc2)CC1)NC(=O)CC(C)C
• Canonical SMILES: CC(CC(=O)Nc1ccnn1C1CCN(CC1)C(=O)C#Cc1ccccc1)C
• InChI: InChI=1S/C22H26N4O2/c1-17(2)16-21(27)24-20-10-13-23-26(20)19-11-14-25(15-12-19)22(28)9-8-18-6-4-3-5-7-18/h3-7,10,13,17,19H,11-12,14-16H2,1-2H3,(H,24,27)
• InChIKey: XYPVIIRGGAAXMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-{1-[1-(3-phenylprop-2-ynoyl)piperidin-4-yl]-1H-pyrazol-5-yl}butanamide
• IUPAC传统名: 3-methyl-N-{2-[1-(3-phenylprop-2-ynoyl)piperidin-4-yl]pyrazol-3-yl}butanamide
• 别名: 3-methyl-N-{1-[1-(3-phenyl-2-propynoyl)-4-piperidinyl]-1H-pyrazol-5-yl}butanamide

理论计算性质

JChem

• Acid pKa: 13.5198145
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.789406
• LogD (pH = 7.4): 2.7894795
• Log P: 2.789481
• 摩尔折射率: 118.3811 cm^3
• 极化性: 41.241737 Å^3
• 极化表面积: 67.23 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: 4
• 质子供体: 1
• Log P: 2.26
• LOG S: -7.15
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5