3-methanesulfonamido-N-[1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]propanamide

• ChemBase编号: 362980
• 分子式: C16H22N4O3S
• 平均质量: 350.43588
• 单一同位素质量: 350.14126158
• SMILES: c1(c(n(nc1)c1ccccc1)C)C(NC(=O)CCNS(=O)(=O)C)C
• Canonical SMILES: CC(c1cnn(c1C)c1ccccc1)NC(=O)CCNS(=O)(=O)C
• InChI: InChI=1S/C16H22N4O3S/c1-12(19-16(21)9-10-18-24(3,22)23)15-11-17-20(13(15)2)14-7-5-4-6-8-14/h4-8,11-12,18H,9-10H2,1-3H3,(H,19,21)
• InChIKey: ISCBLXKPFDLTKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methanesulfonamido-N-[1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]propanamide
• IUPAC传统名: 3-methanesulfonamido-N-[1-(5-methyl-1-phenylpyrazol-4-yl)ethyl]propanamide
• 别名: N-[1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]-3-[(methylsulfonyl)amino]propanamide

理论计算性质

JChem

• Acid pKa: 11.219655
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.24648912
• LogD (pH = 7.4): 0.24652456
• Log P: 0.24658401
• 摩尔折射率: 93.0093 cm^3
• 极化性: 36.747883 Å^3
• 极化表面积: 93.09 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: 2
• Log P: 0.59
• LOG S: -2.26
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 6