4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-[2-(N-methylmethanesulfonamido)ethyl]benzamide

• ChemBase编号: 329132
• 分子式: C17H24N4O3S
• 平均质量: 364.46246
• 单一同位素质量: 364.15691165
• SMILES: S(=O)(=O)(N(CCNC(=O)c1ccc(Cn2nc(cc2C)C)cc1)C)C
• Canonical SMILES: Cc1nn(c(c1)C)Cc1ccc(cc1)C(=O)NCCN(S(=O)(=O)C)C
• InChI: InChI=1S/C17H24N4O3S/c1-13-11-14(2)21(19-13)12-15-5-7-16(8-6-15)17(22)18-9-10-20(3)25(4,23)24/h5-8,11H,9-10,12H2,1-4H3,(H,18,22)
• InChIKey: TXZUGMPSQCQJBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-[2-(N-methylmethanesulfonamido)ethyl]benzamide
• IUPAC传统名: 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[2-(N-methylmethanesulfonamido)ethyl]benzamide
• 别名: 4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-{2-[methyl(methylsulfonyl)amino]ethyl}benzamide

理论计算性质

JChem

• Acid pKa: 15.04311
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.26863647
• LogD (pH = 7.4): 0.27136955
• Log P: 0.2714045
• 摩尔折射率: 109.1816 cm^3
• 极化性: 37.559494 Å^3
• 极化表面积: 84.3 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: 1
• Log P: 1.26
• LOG S: -2.93
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 6