N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-(N-phenylmethanesulfonamido)propanamide

• ChemBase编号: 401260
• 分子式: C16H22N4O3S
• 平均质量: 350.43588
• 单一同位素质量: 350.14126158
• SMILES: S(=O)(=O)(N(C(C(=O)NCc1c([nH]nc1C)C)C)c1ccccc1)C
• Canonical SMILES: O=C(C(N(S(=O)(=O)C)c1ccccc1)C)NCc1c(C)n[nH]c1C
• InChI: InChI=1S/C16H22N4O3S/c1-11-15(12(2)19-18-11)10-17-16(21)13(3)20(24(4,22)23)14-8-6-5-7-9-14/h5-9,13H,10H2,1-4H3,(H,17,21)(H,18,19)
• InChIKey: MHJOBNKRNLRPSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-(N-phenylmethanesulfonamido)propanamide
• IUPAC传统名: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-(N-phenylmethanesulfonamido)propanamide
• 别名: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-[(methylsulfonyl)(phenyl)amino]propanamide

理论计算性质

JChem

• Acid pKa: 14.570194
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.39030313
• LogD (pH = 7.4): 0.39309493
• Log P: 0.39313066
• 摩尔折射率: 92.9765 cm^3
• 极化性: 36.007812 Å^3
• 极化表面积: 95.16 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: 2
• Log P: 1.08
• LOG S: -2.68
• 极化表面积: 95.16 Å^2
• 可自由旋转的化学键: 5