3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-[1-(4-methanesulfonylphenyl)propyl]propanamide

• ChemBase编号: 846585
• 分子式: C18H25N3O3S
• 平均质量: 363.4744
• 单一同位素质量: 363.16166268
• SMILES: S(=O)(=O)(c1ccc(C(NC(=O)CCc2n[nH]c(c2C)C)CC)cc1)C
• Canonical SMILES: CCC(c1ccc(cc1)S(=O)(=O)C)NC(=O)CCc1n[nH]c(c1C)C
• InChI: InChI=1S/C18H25N3O3S/c1-5-16(14-6-8-15(9-7-14)25(4,23)24)19-18(22)11-10-17-12(2)13(3)20-21-17/h6-9,16H,5,10-11H2,1-4H3,(H,19,22)(H,20,21)
• InChIKey: MIWBIHRSENNDOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-[1-(4-methanesulfonylphenyl)propyl]propanamide
• IUPAC传统名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-[1-(4-methanesulfonylphenyl)propyl]propanamide
• 别名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-{1-[4-(methylsulfonyl)phenyl]propyl}propanamide

理论计算性质

JChem

• Acid pKa: 14.814428
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.867019
• LogD (pH = 7.4): 1.867255
• Log P: 1.867258
• 摩尔折射率: 99.699 cm^3
• 极化性: 38.50054 Å^3
• 极化表面积: 91.92 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.04
• LOG S: -2.74
• 极化表面积: 91.92 Å^2
• 可自由旋转的化学键: 7