N-methyl-N-{[3-(methylsulfanyl)phenyl]methyl}pyridazine-3-carboxamide

• ChemBase编号: 411458
• 分子式: C14H15N3OS
• 平均质量: 273.3534
• 单一同位素质量: 273.09358312
• SMILES: C(=O)(c1nnccc1)N(Cc1cc(SC)ccc1)C
• Canonical SMILES: CSc1cccc(c1)CN(C(=O)c1cccnn1)C
• InChI: InChI=1S/C14H15N3OS/c1-17(14(18)13-7-4-8-15-16-13)10-11-5-3-6-12(9-11)19-2/h3-9H,10H2,1-2H3
• InChIKey: ACFFMHXLOMIEFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[3-(methylsulfanyl)phenyl]methyl}pyridazine-3-carboxamide
• IUPAC传统名: N-methyl-N-{[3-(methylsulfanyl)phenyl]methyl}pyridazine-3-carboxamide
• 别名: N-methyl-N-[3-(methylthio)benzyl]pyridazine-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8123349
• LogD (pH = 7.4): 1.8123364
• Log P: 1.8123364
• 摩尔折射率: 79.6357 cm^3
• 极化性: 29.540632 Å^3
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.65
• LOG S: -1.75
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 4