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

• ChemBase编号: 401188
• 分子式: C19H19N3OS
• 平均质量: 337.43866
• 单一同位素质量: 337.12488324
• SMILES: n1n(CC(=O)NC)ccc1c1cc(c2c(SC)cccc2)ccc1
• Canonical SMILES: CNC(=O)Cn1ccc(n1)c1cccc(c1)c1ccccc1SC
• InChI: InChI=1S/C19H19N3OS/c1-20-19(23)13-22-11-10-17(21-22)15-7-5-6-14(12-15)16-8-3-4-9-18(16)24-2/h3-12H,13H2,1-2H3,(H,20,23)
• InChIKey: VZELKEOWGOHNDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(3-{3-[2-(methylsulfanyl)phenyl]phenyl}-1H-pyrazol-1-yl)acetamide
• IUPAC传统名: N-methyl-2-(3-{3-[2-(methylsulfanyl)phenyl]phenyl}pyrazol-1-yl)acetamide
• 别名: N-methyl-2-{3-[2'-(methylthio)-3-biphenylyl]-1H-pyrazol-1-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.566337
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.604247
• LogD (pH = 7.4): 3.6043396
• Log P: 3.6043408
• 摩尔折射率: 110.4242 cm^3
• 极化性: 40.742546 Å^3
• 极化表面积: 46.92 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: 1
• Log P: 3.91
• LOG S: -5.0
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 5