N-(1-{1-[3-(2-chlorophenyl)propanoyl]piperidin-4-yl}-1H-pyrazol-5-yl)cyclopropanecarboxamide

• ChemBase编号: 736529
• 分子式: C21H25ClN4O2
• 平均质量: 400.9018
• 单一同位素质量: 400.16660374
• SMILES: c1(n(ncc1)C1CCN(C(=O)CCc2c(Cl)cccc2)CC1)NC(=O)C1CC1
• Canonical SMILES: O=C(C1CC1)Nc1ccnn1C1CCN(CC1)C(=O)CCc1ccccc1Cl
• InChI: InChI=1S/C21H25ClN4O2/c22-18-4-2-1-3-15(18)7-8-20(27)25-13-10-17(11-14-25)26-19(9-12-23-26)24-21(28)16-5-6-16/h1-4,9,12,16-17H,5-8,10-11,13-14H2,(H,24,28)
• InChIKey: HJLLAHAEAKDYHN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.5
• LOG S: -6.27
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6

JChem

• 质子供体: 1
• LogD (pH = 5.5): 2.6444829
• LogD (pH = 7.4): 2.6445558
• Log P: 2.644557
• 摩尔折射率: 120.3269 cm^3
• 极化性: 41.667484 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
• Acid pKa: 13.441411
• 质子受体: 3