2-methyl-5-{[3-(3-{pyrazolo[1,5-a]pyrimidin-3-yl}phenyl)-1H-pyrazol-1-yl]methyl}-1,3,4-oxadiazole

• ChemBase编号: 458642
• 分子式: C19H15N7O
• 平均质量: 357.3687
• 单一同位素质量: 357.13380814
• SMILES: c1(c2n(nc1)cccn2)c1cc(c2nn(Cc3nnc(o3)C)cc2)ccc1
• Canonical SMILES: Cc1nnc(o1)Cn1ccc(n1)c1cccc(c1)c1cnn2c1nccc2
• InChI: InChI=1S/C19H15N7O/c1-13-22-23-18(27-13)12-25-9-6-17(24-25)15-5-2-4-14(10-15)16-11-21-26-8-3-7-20-19(16)26/h2-11H,12H2,1H3
• InChIKey: KWAMVDCYSSCPKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-{[3-(3-{pyrazolo[1,5-a]pyrimidin-3-yl}phenyl)-1H-pyrazol-1-yl]methyl}-1,3,4-oxadiazole
• IUPAC传统名: 2-methyl-5-{[3-(3-{pyrazolo[1,5-a]pyrimidin-3-yl}phenyl)pyrazol-1-yl]methyl}-1,3,4-oxadiazole
• 别名: 3-(3-{1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-1H-pyrazol-3-yl}phenyl)pyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.66317
• LogD (pH = 7.4): 1.6632764
• Log P: 1.6632777
• 摩尔折射率: 121.8833 cm^3
• 极化性: 39.320866 Å^3
• 极化表面积: 86.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.41
• LOG S: -3.01
• 极化表面积: 86.93 Å^2
• 可自由旋转的化学键: 4