N-{1-[1-(2,5-dimethylbenzoyl)piperidin-4-yl]-1H-pyrazol-5-yl}cyclopropanecarboxamide

• ChemBase编号: 552682
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c1(n(ncc1)C1CCN(C(=O)c2c(ccc(c2)C)C)CC1)NC(=O)C1CC1
• Canonical SMILES: O=C(C1CC1)Nc1ccnn1C1CCN(CC1)C(=O)c1cc(C)ccc1C
• InChI: InChI=1S/C21H26N4O2/c1-14-3-4-15(2)18(13-14)21(27)24-11-8-17(9-12-24)25-19(7-10-22-25)23-20(26)16-5-6-16/h3-4,7,10,13,16-17H,5-6,8-9,11-12H2,1-2H3,(H,23,26)
• InChIKey: VJCZYCKDWWKKBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(2,5-dimethylbenzoyl)piperidin-4-yl]-1H-pyrazol-5-yl}cyclopropanecarboxamide
• IUPAC传统名: N-{2-[1-(2,5-dimethylbenzoyl)piperidin-4-yl]pyrazol-3-yl}cyclopropanecarboxamide
• 别名: N-{1-[1-(2,5-dimethylbenzoyl)-4-piperidinyl]-1H-pyrazol-5-yl}cyclopropanecarboxamide

理论计算性质

JChem

• LogD (pH = 7.4): 2.6426198
• Log P: 2.642621
• 摩尔折射率: 116.9521 cm^3
• 极化性: 39.412846 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.441411
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6425467

Provided by Chembridge

• Log P: 1.51
• LOG S: -6.57
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1