3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-methyl-N-{[3-(methylsulfanyl)phenyl]methyl}propanamide

• ChemBase编号: 652856
• 分子式: C17H23N3OS
• 平均质量: 317.44902
• 单一同位素质量: 317.15618337
• SMILES: n1[nH]c(c(c1CCC(=O)N(Cc1cc(SC)ccc1)C)C)C
• Canonical SMILES: CSc1cccc(c1)CN(C(=O)CCc1n[nH]c(c1C)C)C
• InChI: InChI=1S/C17H23N3OS/c1-12-13(2)18-19-16(12)8-9-17(21)20(3)11-14-6-5-7-15(10-14)22-4/h5-7,10H,8-9,11H2,1-4H3,(H,18,19)
• InChIKey: IKMFHEWVMVJOJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-methyl-N-{[3-(methylsulfanyl)phenyl]methyl}propanamide
• IUPAC传统名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-methyl-N-{[3-(methylsulfanyl)phenyl]methyl}propanamide
• 别名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-methyl-N-[3-(methylthio)benzyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.737235
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9395063
• LogD (pH = 7.4): 2.939742
• Log P: 2.9397452
• 摩尔折射率: 94.4082 cm^3
• 极化性: 35.55235 Å^3
• 极化表面积: 48.99 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: 2
• 质子供体: 1
• Log P: 2.76
• LOG S: -3.87
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 6