1-(2-{dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-5-methylphenyl)-1H-pyrazole

• ChemBase编号: 784780
• 分子式: C17H15N5O
• 平均质量: 305.3339
• 单一同位素质量: 305.12766013
• SMILES: c12c(c(c3c(n4nccc4)cc(cc3)C)nc(n1)C)c(no2)C
• Canonical SMILES: Cc1ccc(c(c1)n1cccn1)c1nc(C)nc2c1c(C)no2
• InChI: InChI=1S/C17H15N5O/c1-10-5-6-13(14(9-10)22-8-4-7-18-22)16-15-11(2)21-23-17(15)20-12(3)19-16/h4-9H,1-3H3
• InChIKey: VCGMKHVMGMGMPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-5-methylphenyl)-1H-pyrazole
• IUPAC传统名: 1-(2-{dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-5-methylphenyl)pyrazole
• 别名: 3,6-dimethyl-4-[4-methyl-2-(1H-pyrazol-1-yl)phenyl]isoxazolo[5,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2059736
• LogD (pH = 7.4): 3.206032
• Log P: 3.2060328
• 摩尔折射率: 87.8276 cm^3
• 极化性: 34.7313 Å^3
• 极化表面积: 69.63 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.2
• LOG S: -3.31
• 极化表面积: 69.63 Å^2
• 可自由旋转的化学键: 2