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

• ChemBase编号: 575126
• 分子式: C20H23ClN4O2
• 平均质量: 386.87522
• 单一同位素质量: 386.15095368
• SMILES: c1(n(ncc1)C1CCN(C(=O)Cc2cc(Cl)ccc2)CC1)NC(=O)C1CC1
• Canonical SMILES: O=C(C1CC1)Nc1ccnn1C1CCN(CC1)C(=O)Cc1cccc(c1)Cl
• InChI: InChI=1S/C20H23ClN4O2/c21-16-3-1-2-14(12-16)13-19(26)24-10-7-17(8-11-24)25-18(6-9-22-25)23-20(27)15-4-5-15/h1-3,6,9,12,15,17H,4-5,7-8,10-11,13H2,(H,23,27)
• InChIKey: PANQXPLQIKSHHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[2-(3-chlorophenyl)acetyl]piperidin-4-yl}-1H-pyrazol-5-yl)cyclopropanecarboxamide
• IUPAC传统名: N-(2-{1-[2-(3-chlorophenyl)acetyl]piperidin-4-yl}pyrazol-3-yl)cyclopropanecarboxamide
• 别名: N-(1-{1-[2-(3-chlorophenyl)acetyl]-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): 2.1999142
• LogD (pH = 7.4): 2.1999872
• Log P: 2.1999884
• 摩尔折射率: 115.7259 cm^3
• 极化性: 39.828518 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.15
• LOG S: -6.18
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5