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

• ChemBase编号: 443581
• 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(c2cc(cc(c2)C)C)CC1
• Canonical SMILES: CCc1cc(N2CCN(C(=O)C2)c2cc(C)cc(c2)C)n2c(n1)ccn2
• InChI: InChI=1S/C20H23N5O/c1-4-16-12-19(25-18(22-16)5-6-21-25)23-7-8-24(20(26)13-23)17-10-14(2)9-15(3)11-17/h5-6,9-12H,4,7-8,13H2,1-3H3
• InChIKey: NEQBSADAVDMKMZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.349424
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.313837
• LogD (pH = 7.4): 3.3138819
• Log P: 3.3138826
• 摩尔折射率: 112.2651 cm^3
• 极化性: 38.081955 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