5,7-dimethyl-3-({3-phenyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}methyl)pyrazolo[1,5-a]pyrimidine

• ChemBase编号: 505647
• 分子式: C21H21N5O
• 平均质量: 359.42434
• 单一同位素质量: 359.17461032
• SMILES: c12n(ncc1CN1Cc3c(noc3CC1)c1ccccc1)c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)c(cn2)CN1CCc2c(C1)c(no2)c1ccccc1
• InChI: InChI=1S/C21H21N5O/c1-14-10-15(2)26-21(23-14)17(11-22-26)12-25-9-8-19-18(13-25)20(24-27-19)16-6-4-3-5-7-16/h3-7,10-11H,8-9,12-13H2,1-2H3
• InChIKey: FJFXLPXUOPXSQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,7-dimethyl-3-({3-phenyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}methyl)pyrazolo[1,5-a]pyrimidine
• IUPAC传统名: 5,7-dimethyl-3-({3-phenyl-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}methyl)pyrazolo[1,5-a]pyrimidine
• 别名: 5-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-3-phenyl-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0712711
• LogD (pH = 7.4): 2.5640004
• Log P: 2.7785833
• 摩尔折射率: 116.1738 cm^3
• 极化性: 40.528168 Å^3
• 极化表面积: 59.46 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: 5
• 质子供体: 0
• Log P: 1.98
• LOG S: -2.5
• 极化表面积: 59.46 Å^2
• 可自由旋转的化学键: 3