N-[1-(1-cyclopropanecarbonylpiperidin-4-yl)-1H-pyrazol-5-yl]-1-phenylmethanesulfonamide

• ChemBase编号: 439943
• 分子式: C19H24N4O3S
• 平均质量: 388.48386
• 单一同位素质量: 388.15691165
• SMILES: c1(NS(=O)(=O)Cc2ccccc2)n(ncc1)C1CCN(C(=O)C2CC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)n1nccc1NS(=O)(=O)Cc1ccccc1)C1CC1
• InChI: InChI=1S/C19H24N4O3S/c24-19(16-6-7-16)22-12-9-17(10-13-22)23-18(8-11-20-23)21-27(25,26)14-15-4-2-1-3-5-15/h1-5,8,11,16-17,21H,6-7,9-10,12-14H2
• InChIKey: BGNTVPDANPSXFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-cyclopropanecarbonylpiperidin-4-yl)-1H-pyrazol-5-yl]-1-phenylmethanesulfonamide
• IUPAC传统名: N-[2-(1-cyclopropanecarbonylpiperidin-4-yl)pyrazol-3-yl]-1-phenylmethanesulfonamide
• 别名: N-{1-[1-(cyclopropylcarbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}-1-phenylmethanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.526306
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7732906
• LogD (pH = 7.4): 0.7734017
• Log P: 0.7736951
• 摩尔折射率: 112.7558 cm^3
• 极化性: 40.22773 Å^3
• 极化表面积: 84.3 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: 1.82
• LOG S: -3.59
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 5