3-(2-fluorophenyl)-N-[1-(2-methanesulfonylethyl)piperidin-4-yl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 651366
• 分子式: C18H23FN4O3S
• 平均质量: 394.4636232
• 单一同位素质量: 394.14748984
• SMILES: c1(cc(n[nH]1)c1c(F)cccc1)C(=O)NC1CCN(CCS(=O)(=O)C)CC1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccccc1F)NC1CCN(CC1)CCS(=O)(=O)C
• InChI: InChI=1S/C18H23FN4O3S/c1-27(25,26)11-10-23-8-6-13(7-9-23)20-18(24)17-12-16(21-22-17)14-4-2-3-5-15(14)19/h2-5,12-13H,6-11H2,1H3,(H,20,24)(H,21,22)
• InChIKey: CRQAVOJKUSJXIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-fluorophenyl)-N-[1-(2-methanesulfonylethyl)piperidin-4-yl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(2-fluorophenyl)-N-[1-(2-methanesulfonylethyl)piperidin-4-yl]-2H-pyrazole-3-carboxamide
• 别名: 3-(2-fluorophenyl)-N-{1-[2-(methylsulfonyl)ethyl]-4-piperidinyl}-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.074581
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.9464595
• LogD (pH = 7.4): 0.08574269
• Log P: 0.15402357
• 摩尔折射率: 102.0971 cm^3
• 极化性: 40.325928 Å^3
• 极化表面积: 95.16 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: 2
• Log P: 0.09
• LOG S: -3.46
• 极化表面积: 95.16 Å^2
• 可自由旋转的化学键: 6