4-{5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}-1-(3-methoxyphenyl)piperazin-2-one

• ChemBase编号: 542764
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c1(n2c(nc(c1)CC)ccn2)N1CC(=O)N(c2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)N1CCN(CC1=O)c1cc(CC)nc2n1ncc2
• InChI: InChI=1S/C19H21N5O2/c1-3-14-11-18(24-17(21-14)7-8-20-24)22-9-10-23(19(25)13-22)15-5-4-6-16(12-15)26-2/h4-8,11-12H,3,9-10,13H2,1-2H3
• InChIKey: WAINRFLRCSYPAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}-1-(3-methoxyphenyl)piperazin-2-one
• IUPAC传统名: 4-{5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}-1-(3-methoxyphenyl)piperazin-2-one
• 别名: 4-(5-ethylpyrazolo[1,5-a]pyrimidin-7-yl)-1-(3-methoxyphenyl)piperazin-2-one

理论计算性质

JChem

• Acid pKa: 14.345022
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.129323
• LogD (pH = 7.4): 2.1293678
• Log P: 2.1293685
• 摩尔折射率: 108.6459 cm^3
• 极化性: 37.082 Å^3
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.94
• LOG S: -3.42
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 4