2-(ethylsulfanyl)-5-{1-[3-(4H-1,2,4-triazol-4-yl)phenyl]-1H-imidazol-2-yl}pyrimidine

• ChemBase编号: 549671
• 分子式: C17H15N7S
• 平均质量: 349.4129
• 单一同位素质量: 349.11096452
• SMILES: c1(n(c2cc(n3cnnc3)ccc2)ccn1)c1cnc(nc1)SCC
• Canonical SMILES: CCSc1ncc(cn1)c1nccn1c1cccc(c1)n1cnnc1
• InChI: InChI=1S/C17H15N7S/c1-2-25-17-19-9-13(10-20-17)16-18-6-7-24(16)15-5-3-4-14(8-15)23-11-21-22-12-23/h3-12H,2H2,1H3
• InChIKey: ZBBODUGJBMXHAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethylsulfanyl)-5-{1-[3-(4H-1,2,4-triazol-4-yl)phenyl]-1H-imidazol-2-yl}pyrimidine
• IUPAC传统名: 2-(ethylsulfanyl)-5-{1-[3-(1,2,4-triazol-4-yl)phenyl]imidazol-2-yl}pyrimidine
• 别名: 2-(ethylthio)-5-{1-[3-(4H-1,2,4-triazol-4-yl)phenyl]-1H-imidazol-2-yl}pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9663572
• LogD (pH = 7.4): 2.196262
• Log P: 2.200416
• 摩尔折射率: 131.4396 cm^3
• 极化性: 38.87148 Å^3
• 极化表面积: 74.31 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: 5
• 质子供体: 0
• Log P: 3.39
• LOG S: -4.64
• 极化表面积: 74.31 Å^2
• 可自由旋转的化学键: 5