4-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-1-phenylpiperazin-2-one

• ChemBase编号: 755128
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: n12c(c(c(n2)C)C)nc(cc1N1CC(=O)N(CC1)c1ccccc1)CC
• Canonical SMILES: CCc1cc(N2CCN(C(=O)C2)c2ccccc2)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C20H23N5O/c1-4-16-12-18(25-20(21-16)14(2)15(3)22-25)23-10-11-24(19(26)13-23)17-8-6-5-7-9-17/h5-9,12H,4,10-11,13H2,1-3H3
• InChIKey: YBOWEJMRLSXYFY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.349987
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9315195
• LogD (pH = 7.4): 2.9318273
• Log P: 2.9318314
• 摩尔折射率: 111.8154 cm^3
• 极化性: 38.07559 Å^3
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.79
• LOG S: -4.13
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 3