N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}-3-(methylsulfanyl)propanamide

• ChemBase编号: 339757
• 分子式: C17H23N3OS
• 平均质量: 317.44902
• 单一同位素质量: 317.15618337
• SMILES: n1(c(c(cn1)C(NC(=O)CCSC)C)C)c1c(C)cccc1
• Canonical SMILES: CSCCC(=O)NC(c1cnn(c1C)c1ccccc1C)C
• InChI: InChI=1S/C17H23N3OS/c1-12-7-5-6-8-16(12)20-14(3)15(11-18-20)13(2)19-17(21)9-10-22-4/h5-8,11,13H,9-10H2,1-4H3,(H,19,21)
• InChIKey: XAVUOPKXCXQBBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}-3-(methylsulfanyl)propanamide
• IUPAC传统名: N-{1-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]ethyl}-3-(methylsulfanyl)propanamide
• 别名: N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}-3-(methylthio)propanamide

理论计算性质

JChem

• Acid pKa: 15.607419
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1912868
• LogD (pH = 7.4): 3.1913793
• Log P: 3.1913805
• 摩尔折射率: 94.0278 cm^3
• 极化性: 36.252537 Å^3
• 极化表面积: 46.92 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: 3
• 质子供体: 1
• Log P: 2.97
• LOG S: -5.06
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 5