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

• ChemBase编号: 864005
• 分子式: C22H27ClN4O2
• 平均质量: 414.92838
• 单一同位素质量: 414.1822538
• SMILES: c1(n(ncc1)C1CCN(C(=O)CCCc2ccc(Cl)cc2)CC1)NC(=O)C1CC1
• Canonical SMILES: O=C(C1CC1)Nc1ccnn1C1CCN(CC1)C(=O)CCCc1ccc(cc1)Cl
• InChI: InChI=1S/C22H27ClN4O2/c23-18-8-4-16(5-9-18)2-1-3-21(28)26-14-11-19(12-15-26)27-20(10-13-24-27)25-22(29)17-6-7-17/h4-5,8-10,13,17,19H,1-3,6-7,11-12,14-15H2,(H,25,29)
• InChIKey: GQPMZLJKIXJNAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[4-(4-chlorophenyl)butanoyl]piperidin-4-yl}-1H-pyrazol-5-yl)cyclopropanecarboxamide
• IUPAC传统名: N-(2-{1-[4-(4-chlorophenyl)butanoyl]piperidin-4-yl}pyrazol-3-yl)cyclopropanecarboxamide
• 别名: N-(1-{1-[4-(4-chlorophenyl)butanoyl]-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): 3.0890515
• LogD (pH = 7.4): 3.0891244
• Log P: 3.0891259
• 摩尔折射率: 124.9279 cm^3
• 极化性: 43.50118 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.88
• LOG S: -6.93
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 7