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

• ChemBase编号: 727965
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c1(n2c(nc(c1)CC)ccn2)N1CC(=O)N(Cc2cc(ccc2)C)CC1
• Canonical SMILES: CCc1nc2ccnn2c(c1)N1CCN(C(=O)C1)Cc1cccc(c1)C
• InChI: InChI=1S/C20H23N5O/c1-3-17-12-19(25-18(22-17)7-8-21-25)23-9-10-24(20(26)14-23)13-16-6-4-5-15(2)11-16/h4-8,11-12H,3,9-10,13-14H2,1-2H3
• InChIKey: DHGIVGFHJWAUTD-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-methylphenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-{5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}-1-[(3-methylphenyl)methyl]piperazin-2-one
• 别名: 4-(5-ethylpyrazolo[1,5-a]pyrimidin-7-yl)-1-(3-methylbenzyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 18.471218
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8669302
• LogD (pH = 7.4): 2.8669753
• Log P: 2.8669758
• 摩尔折射率: 112.0589 cm^3
• 极化性: 38.1686 Å^3
• 极化表面积: 53.74 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: 3
• 质子供体: 0
• Log P: 2.26
• LOG S: -3.68
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 4