2-methoxy-N-{1-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}benzamide

• ChemBase编号: 472434
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: c1(n(ncc1)C1CCN(C(=O)C2(CC2)C)CC1)NC(=O)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C(=O)Nc1ccnn1C1CCN(CC1)C(=O)C1(C)CC1
• InChI: InChI=1S/C21H26N4O3/c1-21(10-11-21)20(27)24-13-8-15(9-14-24)25-18(7-12-22-25)23-19(26)16-5-3-4-6-17(16)28-2/h3-7,12,15H,8-11,13-14H2,1-2H3,(H,23,26)
• InChIKey: DMXCBDUZIBXSEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-{1-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}benzamide
• IUPAC传统名: 2-methoxy-N-{2-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]pyrazol-3-yl}benzamide
• 别名: 2-methoxy-N-(1-{1-[(1-methylcyclopropyl)carbonyl]-4-piperidinyl}-1H-pyrazol-5-yl)benzamide

理论计算性质

JChem

• Acid pKa: 13.291686
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0140507
• LogD (pH = 7.4): 2.01412
• Log P: 2.0141213
• 摩尔折射率: 117.8339 cm^3
• 极化性: 40.448647 Å^3
• 极化表面积: 76.46 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: 5
• 质子供体: 1
• Log P: 0.73
• LOG S: -4.59
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 4