2-[4-(5-phenylmethanesulfonamido-1H-pyrazol-1-yl)piperidin-1-yl]propanamide

• ChemBase编号: 696159
• 分子式: C18H25N5O3S
• 平均质量: 391.4878
• 单一同位素质量: 391.16781069
• SMILES: c1(NS(=O)(=O)Cc2ccccc2)n(ncc1)C1CCN(C(C(=O)N)C)CC1
• Canonical SMILES: NC(=O)C(N1CCC(CC1)n1nccc1NS(=O)(=O)Cc1ccccc1)C
• InChI: InChI=1S/C18H25N5O3S/c1-14(18(19)24)22-11-8-16(9-12-22)23-17(7-10-20-23)21-27(25,26)13-15-5-3-2-4-6-15/h2-7,10,14,16,21H,8-9,11-13H2,1H3,(H2,19,24)
• InChIKey: RSIFRQHJHRGOJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(5-phenylmethanesulfonamido-1H-pyrazol-1-yl)piperidin-1-yl]propanamide
• IUPAC传统名: 2-[4-(5-phenylmethanesulfonamidopyrazol-1-yl)piperidin-1-yl]propanamide
• 别名: 2-(4-{5-[(benzylsulfonyl)amino]-1H-pyrazol-1-yl}piperidin-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 10.526693
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.949596
• LogD (pH = 7.4): -0.32748437
• Log P: 0.0068094637
• 摩尔折射率: 113.4861 cm^3
• 极化性: 40.56368 Å^3
• 极化表面积: 110.32 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: 1.08
• LOG S: -2.98
• 极化表面积: 110.32 Å^2
• 可自由旋转的化学键: 6