1-{2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carbonyl}-3-(2-ethylphenoxy)azetidine

• ChemBase编号: 352258
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: c12n(nc(c2)C)c(cc(n1)C(=O)N1CC(C1)Oc1c(CC)cccc1)C
• Canonical SMILES: CCc1ccccc1OC1CN(C1)C(=O)c1cc(C)n2c(n1)cc(n2)C
• InChI: InChI=1S/C20H22N4O2/c1-4-15-7-5-6-8-18(15)26-16-11-23(12-16)20(25)17-10-14(3)24-19(21-17)9-13(2)22-24/h5-10,16H,4,11-12H2,1-3H3
• InChIKey: PFUUDANUPZNICW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carbonyl}-3-(2-ethylphenoxy)azetidine
• IUPAC传统名: 1-{2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carbonyl}-3-(2-ethylphenoxy)azetidine
• 别名: 5-{[3-(2-ethylphenoxy)azetidin-1-yl]carbonyl}-2,7-dimethylpyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.15784
• LogD (pH = 7.4): 3.1580262
• Log P: 3.1580286
• 摩尔折射率: 109.9102 cm^3
• 极化性: 37.431004 Å^3
• 极化表面积: 59.73 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: 2.14
• LOG S: -3.58
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 4