2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}acetamide

• ChemBase编号: 594232
• 分子式: C19H23N5OS
• 平均质量: 369.48382
• 单一同位素质量: 369.16233138
• SMILES: n1(nc(c(c1C)CC(=O)NCc1n(c(nc1)SC)C)C)c1ccccc1
• Canonical SMILES: CSc1ncc(n1C)CNC(=O)Cc1c(C)nn(c1C)c1ccccc1
• InChI: InChI=1S/C19H23N5OS/c1-13-17(14(2)24(22-13)15-8-6-5-7-9-15)10-18(25)20-11-16-12-21-19(26-4)23(16)3/h5-9,12H,10-11H2,1-4H3,(H,20,25)
• InChIKey: YLKQEJUOTQHNFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}acetamide
• IUPAC传统名: 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-{[3-methyl-2-(methylsulfanyl)imidazol-4-yl]methyl}acetamide
• 别名: 2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-{[1-methyl-2-(methylthio)-1H-imidazol-5-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.217116
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4109573
• LogD (pH = 7.4): 2.5052524
• Log P: 2.506625
• 摩尔折射率: 106.7612 cm^3
• 极化性: 40.7321 Å^3
• 极化表面积: 64.74 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: 2.04
• LOG S: -3.64
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 6