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

• ChemBase编号: 533736
• 分子式: C20H23FN4O2
• 平均质量: 370.4206232
• 单一同位素质量: 370.18050422
• SMILES: c1(n(ncc1)C1CCN(C(=O)Cc2c(F)cccc2)CC1)NC(=O)C1CC1
• Canonical SMILES: O=C(C1CC1)Nc1ccnn1C1CCN(CC1)C(=O)Cc1ccccc1F
• InChI: InChI=1S/C20H23FN4O2/c21-17-4-2-1-3-15(17)13-19(26)24-11-8-16(9-12-24)25-18(7-10-22-25)23-20(27)14-5-6-14/h1-4,7,10,14,16H,5-6,8-9,11-13H2,(H,23,27)
• InChIKey: JMWRKORJPBKLTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[2-(2-fluorophenyl)acetyl]piperidin-4-yl}-1H-pyrazol-5-yl)cyclopropanecarboxamide
• IUPAC传统名: N-(2-{1-[2-(2-fluorophenyl)acetyl]piperidin-4-yl}pyrazol-3-yl)cyclopropanecarboxamide
• 别名: N-(1-{1-[2-(2-fluorophenyl)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): 1.7385714
• LogD (pH = 7.4): 1.7386444
• Log P: 1.7386457
• 摩尔折射率: 111.1375 cm^3
• 极化性: 37.636024 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: 2.58
• LOG S: -5.7
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5