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

• ChemBase编号: 479297
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c12c(C(=O)N3CC(C3)Oc3c(CC)cccc3)c(nn1c(cc(n2)C)C)C
• Canonical SMILES: CCc1ccccc1OC1CN(C1)C(=O)c1c(C)nn2c1nc(C)cc2C
• InChI: InChI=1S/C21H24N4O2/c1-5-16-8-6-7-9-18(16)27-17-11-24(12-17)21(26)19-15(4)23-25-14(3)10-13(2)22-20(19)25/h6-10,17H,5,11-12H2,1-4H3
• InChIKey: IJFLTNWHSRNWBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-ethylphenoxy)-1-{2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl}azetidine
• IUPAC传统名: 3-(2-ethylphenoxy)-1-{2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl}azetidine
• 别名: 3-{[3-(2-ethylphenoxy)-1-azetidinyl]carbonyl}-2,5,7-trimethylpyrazolo[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): 2.9034965
• LogD (pH = 7.4): 2.9035478
• Log P: 2.9035485
• 摩尔折射率: 114.8737 cm^3
• 极化性: 39.194626 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: 1.42
• LOG S: -3.07
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 4