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

• ChemBase编号: 566498
• 分子式: C18H18N4OS
• 平均质量: 338.42672
• 单一同位素质量: 338.12013222
• SMILES: C(=O)(c1c(nccc1)SC)N(Cc1cc(n2nccc2)ccc1)C
• Canonical SMILES: CSc1ncccc1C(=O)N(Cc1cccc(c1)n1cccn1)C
• InChI: InChI=1S/C18H18N4OS/c1-21(18(23)16-8-4-9-19-17(16)24-2)13-14-6-3-7-15(12-14)22-11-5-10-20-22/h3-12H,13H2,1-2H3
• InChIKey: UBVVLNJYGSKGDA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0861993
• LogD (pH = 7.4): 3.0865278
• Log P: 3.086532
• 摩尔折射率: 98.8196 cm^3
• 极化性: 37.521114 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: 2.13
• LOG S: -3.49
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5