N-methyl-3-(N-methylmethanesulfonamido)-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]propanamide

• ChemBase编号: 521037
• 分子式: C16H22N4O3S
• 平均质量: 350.43588
• 单一同位素质量: 350.14126158
• SMILES: S(=O)(=O)(N(CCC(=O)N(Cc1cn(nc1)c1ccccc1)C)C)C
• Canonical SMILES: O=C(N(Cc1cnn(c1)c1ccccc1)C)CCN(S(=O)(=O)C)C
• InChI: InChI=1S/C16H22N4O3S/c1-18(16(21)9-10-19(2)24(3,22)23)12-14-11-17-20(13-14)15-7-5-4-6-8-15/h4-8,11,13H,9-10,12H2,1-3H3
• InChIKey: OKJJUBNIZCNOGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-(N-methylmethanesulfonamido)-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]propanamide
• IUPAC传统名: N-methyl-3-(N-methylmethanesulfonamido)-N-[(1-phenylpyrazol-4-yl)methyl]propanamide
• 别名: N~1~,N~3~-dimethyl-N~3~-(methylsulfonyl)-N~1~-[(1-phenyl-1H-pyrazol-4-yl)methyl]-beta-alaninamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.07776844
• LogD (pH = 7.4): 0.07779941
• Log P: 0.077799805
• 摩尔折射率: 93.2342 cm^3
• 极化性: 36.82525 Å^3
• 极化表面积: 75.51 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: 4
• 质子供体: 0
• Log P: 0.85
• LOG S: -2.48
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 6