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

• ChemBase编号: 605306
• 分子式: C16H21N3OS
• 平均质量: 303.42244
• 单一同位素质量: 303.14053331
• SMILES: n1(C(C(=O)N(Cc2cc(SC)ccc2)C)C)ncc(c1)C
• Canonical SMILES: CSc1cccc(c1)CN(C(=O)C(n1ncc(c1)C)C)C
• InChI: InChI=1S/C16H21N3OS/c1-12-9-17-19(10-12)13(2)16(20)18(3)11-14-6-5-7-15(8-14)21-4/h5-10,13H,11H2,1-4H3
• InChIKey: PZSOFLPCYFKITJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.9542785
• LogD (pH = 7.4): 2.9543734
• Log P: 2.9543746
• 摩尔折射率: 99.5682 cm^3
• 极化性: 33.789463 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.51
• LOG S: -3.56
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5