3-methanesulfonamido-N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methylpropanamide

• ChemBase编号: 582967
• 分子式: C16H22N4O4S
• 平均质量: 366.43528
• 单一同位素质量: 366.1361762
• SMILES: n1(ncc(c1)CN(C(=O)CCNS(=O)(=O)C)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1ncc(c1)CN(C(=O)CCNS(=O)(=O)C)C
• InChI: InChI=1S/C16H22N4O4S/c1-19(16(21)7-8-18-25(3,22)23)11-13-10-17-20(12-13)14-5-4-6-15(9-14)24-2/h4-6,9-10,12,18H,7-8,11H2,1-3H3
• InChIKey: ZSCBSKVCDISJCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methanesulfonamido-N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methylpropanamide
• IUPAC传统名: 3-methanesulfonamido-N-{[1-(3-methoxyphenyl)pyrazol-4-yl]methyl}-N-methylpropanamide
• 别名: N~1~-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N~1~-methyl-N~3~-(methylsulfonyl)-beta-alaninamide

理论计算性质

JChem

• 摩尔折射率: 94.8007 cm^3
• 极化性: 37.52736 Å^3
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 11.218019
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.30357957
• LogD (pH = 7.4): -0.30360642
• Log P: -0.30354753

Provided by Chembridge

• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 1
• Log P: -0.32
• LOG S: -2.91