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

• ChemBase编号: 838749
• 分子式: C19H19N5O2
• 平均质量: 349.38646
• 单一同位素质量: 349.15387487
• SMILES: n12c(cc(n1)c1ccc(cc1)OC)[nH]c(cc2=O)CCc1cn(nc1)C
• Canonical SMILES: COc1ccc(cc1)c1nn2c(c1)[nH]c(cc2=O)CCc1cnn(c1)C
• InChI: InChI=1S/C19H19N5O2/c1-23-12-13(11-20-23)3-6-15-9-19(25)24-18(21-15)10-17(22-24)14-4-7-16(26-2)8-5-14/h4-5,7-12,21H,3,6H2,1-2H3
• InChIKey: GDGYBCKZMUWMMZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): 2.7116563
• LogD (pH = 7.4): 2.7117045
• Log P: 2.7117987
• 摩尔折射率: 111.9968 cm^3
• 极化性: 38.10969 Å^3
• 极化表面积: 73.97 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 11.048348
• 质子受体: 5

Provided by Chembridge

• 质子供体: 1
• Log P: 1.58
• LOG S: -3.09
• 极化表面积: 77.21 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4