5-(3-cyclopropyl-1-phenyl-1H-1,2,4-triazol-5-yl)-7H-[1,3]thiazolo[3,2-a]pyrimidin-7-one

• ChemBase编号: 630360
• 分子式: C17H13N5OS
• 平均质量: 335.38302
• 单一同位素质量: 335.08408106
• SMILES: c1(c2n3c(nc(=O)c2)scc3)nc(nn1c1ccccc1)C1CC1
• Canonical SMILES: O=c1nc2sccn2c(c1)c1nc(nn1c1ccccc1)C1CC1
• InChI: InChI=1S/C17H13N5OS/c23-14-10-13(21-8-9-24-17(21)18-14)16-19-15(11-6-7-11)20-22(16)12-4-2-1-3-5-12/h1-5,8-11H,6-7H2
• InChIKey: UPQADYFYECMPLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-cyclopropyl-1-phenyl-1H-1,2,4-triazol-5-yl)-7H-[1,3]thiazolo[3,2-a]pyrimidin-7-one
• IUPAC传统名: 5-(5-cyclopropyl-2-phenyl-1,2,4-triazol-3-yl)-[1,3]thiazolo[3,2-a]pyrimidin-7-one
• 别名: 5-(3-cyclopropyl-1-phenyl-1H-1,2,4-triazol-5-yl)-7H-[1,3]thiazolo[3,2-a]pyrimidin-7-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.4012518
• LogD (pH = 7.4): 3.401253
• Log P: 3.401253
• 摩尔折射率: 94.733 cm^3
• 极化性: 35.447716 Å^3
• 极化表面积: 63.38 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.05
• LOG S: -4.25
• 极化表面积: 65.08 Å^2
• 可自由旋转的化学键: 3