N-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 717435
• 分子式: C17H16N6OS
• 平均质量: 352.41354
• 单一同位素质量: 352.11063016
• SMILES: n12c(nc(cc1NCc1nc(no1)CSC)c1ccccc1)ccn2
• Canonical SMILES: CSCc1noc(n1)CNc1cc(nc2n1ncc2)c1ccccc1
• InChI: InChI=1S/C17H16N6OS/c1-25-11-14-21-17(24-22-14)10-18-16-9-13(12-5-3-2-4-6-12)20-15-7-8-19-23(15)16/h2-9,18H,10-11H2,1H3
• InChIKey: DIZLIUWCVFWLIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N-({3-[(methylthio)methyl]-1,2,4-oxadiazol-5-yl}methyl)-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0967426
• LogD (pH = 7.4): 3.0967808
• Log P: 3.0967813
• 摩尔折射率: 109.6452 cm^3
• 极化性: 37.756042 Å^3
• 极化表面积: 81.14 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: 5
• 质子供体: 1
• Log P: 2.38
• LOG S: -3.8
• 极化表面积: 81.14 Å^2
• 可自由旋转的化学键: 6