N-(1-{1-[3-(4-methylphenyl)propanoyl]piperidin-4-yl}-1H-pyrazol-5-yl)cyclopropanecarboxamide

• ChemBase编号: 583993
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: c1(n(ncc1)C1CCN(C(=O)CCc2ccc(cc2)C)CC1)NC(=O)C1CC1
• Canonical SMILES: O=C(C1CC1)Nc1ccnn1C1CCN(CC1)C(=O)CCc1ccc(cc1)C
• InChI: InChI=1S/C22H28N4O2/c1-16-2-4-17(5-3-16)6-9-21(27)25-14-11-19(12-15-25)26-20(10-13-23-26)24-22(28)18-7-8-18/h2-5,10,13,18-19H,6-9,11-12,14-15H2,1H3,(H,24,28)
• InChIKey: NFCMNPNUDQBBEX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.441411
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5538595
• LogD (pH = 7.4): 2.5539324
• Log P: 2.5539339
• 摩尔折射率: 120.5633 cm^3
• 极化性: 41.543804 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: 1.29
• LOG S: -6.33
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6