N-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}-3-(1H-pyrazol-1-yl)benzamide

• ChemBase编号: 578364
• 分子式: C16H17N5OS
• 平均质量: 327.40408
• 单一同位素质量: 327.11538119
• SMILES: c1(n(c(cn1)CNC(=O)c1cc(n2nccc2)ccc1)C)SC
• Canonical SMILES: CSc1ncc(n1C)CNC(=O)c1cccc(c1)n1cccn1
• InChI: InChI=1S/C16H17N5OS/c1-20-14(11-18-16(20)23-2)10-17-15(22)12-5-3-6-13(9-12)21-8-4-7-19-21/h3-9,11H,10H2,1-2H3,(H,17,22)
• InChIKey: MAZVPUSFXJGKAK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.151839
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1007254
• LogD (pH = 7.4): 2.1941664
• Log P: 2.195528
• 摩尔折射率: 92.9686 cm^3
• 极化性: 35.151794 Å^3
• 极化表面积: 64.74 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: 1
• Log P: 1.7
• LOG S: -3.04
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 5