5-[2-(3-hydroxy-1,2-oxazol-5-yl)ethyl]-3-(4-methoxyphenyl)-2-methyl-4H,7H-pyrazolo[1,5-a]pyrimidin-7-one

• ChemBase编号: 458698
• 分子式: C19H18N4O4
• 平均质量: 366.37062
• 单一同位素质量: 366.13280508
• SMILES: n12c(c(c(n1)C)c1ccc(cc1)OC)[nH]c(cc2=O)CCc1cc(no1)O
• Canonical SMILES: COc1ccc(cc1)c1c(C)nn2c1[nH]c(CCc1onc(c1)O)cc2=O
• InChI: InChI=1S/C19H18N4O4/c1-11-18(12-3-6-14(26-2)7-4-12)19-20-13(9-17(25)23(19)21-11)5-8-15-10-16(24)22-27-15/h3-4,6-7,9-10,20H,5,8H2,1-2H3,(H,22,24)
• InChIKey: KZTYBKGSZVKQOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(3-hydroxy-1,2-oxazol-5-yl)ethyl]-3-(4-methoxyphenyl)-2-methyl-4H,7H-pyrazolo[1,5-a]pyrimidin-7-one
• IUPAC传统名: 5-[2-(3-hydroxy-1,2-oxazol-5-yl)ethyl]-3-(4-methoxyphenyl)-2-methyl-4H-pyrazolo[1,5-a]pyrimidin-7-one
• 别名: 5-[2-(3-hydroxyisoxazol-5-yl)ethyl]-3-(4-methoxyphenyl)-2-methylpyrazolo[1,5-a]pyrimidin-7(4H)-one

理论计算性质

JChem

• Acid pKa: 6.269368
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.3814533
• LogD (pH = 7.4): 1.3436543
• Log P: 2.4489899
• 摩尔折射率: 101.8248 cm^3
• 极化性: 37.91004 Å^3
• 极化表面积: 102.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.46
• LOG S: -3.12
• 极化表面积: 105.65 Å^2
• 可自由旋转的化学键: 5