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

• ChemBase编号: 363732
• 分子式: C22H27ClN4O3
• 平均质量: 430.92778
• 单一同位素质量: 430.17716842
• SMILES: c1(n(ncc1)C1CCN(C(=O)C(Oc2c(cc(cc2)Cl)C)C)CC1)NC(=O)C1CC1
• Canonical SMILES: O=C(C1CC1)Nc1ccnn1C1CCN(CC1)C(=O)C(Oc1ccc(cc1C)Cl)C
• InChI: InChI=1S/C22H27ClN4O3/c1-14-13-17(23)5-6-19(14)30-15(2)22(29)26-11-8-18(9-12-26)27-20(7-10-24-27)25-21(28)16-3-4-16/h5-7,10,13,15-16,18H,3-4,8-9,11-12H2,1-2H3,(H,25,28)
• InChIKey: FYJSARQXVLJNFA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.44135
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9646635
• LogD (pH = 7.4): 2.9647365
• Log P: 2.964738
• 摩尔折射率: 126.5012 cm^3
• 极化性: 44.125072 Å^3
• 极化表面积: 76.46 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: 5
• 质子供体: 1
• Log P: 2.54
• LOG S: -6.53
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6