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

• ChemBase编号: 502151
• 分子式: C17H16N6O2
• 平均质量: 336.34794
• 单一同位素质量: 336.13347378
• SMILES: n12c(nc(cc1NCCOc1nonc1C)c1ccccc1)ccn2
• Canonical SMILES: Cc1nonc1OCCNc1cc(nc2n1ncc2)c1ccccc1
• InChI: InChI=1S/C17H16N6O2/c1-12-17(22-25-21-12)24-10-9-18-16-11-14(13-5-3-2-4-6-13)20-15-7-8-19-23(15)16/h2-8,11,18H,9-10H2,1H3
• InChIKey: KEQVESIVSLCQON-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.2068012
• LogD (pH = 7.4): 2.2068396
• Log P: 2.20684
• 摩尔折射率: 103.8127 cm^3
• 极化性: 35.30861 Å^3
• 极化表面积: 90.37 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: 6
• 质子供体: 1
• Log P: 2.67
• LOG S: -3.93
• 极化表面积: 90.37 Å^2
• 可自由旋转的化学键: 6