5-{6-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl}-3-phenyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine

• ChemBase编号: 402379
• 分子式: C20H17N5O2
• 平均质量: 359.38128
• 单一同位素质量: 359.13822481
• SMILES: c1(c2n(nc1)cc(cn2)C)C(=O)N1Cc2c(noc2CC1)c1ccccc1
• Canonical SMILES: Cc1cnc2n(c1)ncc2C(=O)N1CCc2c(C1)c(no2)c1ccccc1
• InChI: InChI=1S/C20H17N5O2/c1-13-9-21-19-15(10-22-25(19)11-13)20(26)24-8-7-17-16(12-24)18(23-27-17)14-5-3-2-4-6-14/h2-6,9-11H,7-8,12H2,1H3
• InChIKey: MZYPIMAUCWHHQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{6-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl}-3-phenyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• IUPAC传统名: 5-{6-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl}-3-phenyl-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• 别名: 5-[(6-methylpyrazolo[1,5-a]pyrimidin-3-yl)carbonyl]-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): 2.3176653
• LogD (pH = 7.4): 2.3176687
• Log P: 2.317669
• 摩尔折射率: 111.8029 cm^3
• 极化性: 38.31165 Å^3
• 极化表面积: 76.53 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: -0.42
• LOG S: -2.77
• 极化表面积: 76.53 Å^2
• 可自由旋转的化学键: 2