3-(2-methylphenoxy)-1-{6-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl}azetidine

• ChemBase编号: 713444
• 分子式: C18H18N4O2
• 平均质量: 322.36112
• 单一同位素质量: 322.14297584
• SMILES: c1(c2n(nc1)cc(cn2)C)C(=O)N1CC(C1)Oc1c(C)cccc1
• Canonical SMILES: Cc1cnc2n(c1)ncc2C(=O)N1CC(C1)Oc1ccccc1C
• InChI: InChI=1S/C18H18N4O2/c1-12-7-19-17-15(8-20-22(17)9-12)18(23)21-10-14(11-21)24-16-6-4-3-5-13(16)2/h3-9,14H,10-11H2,1-2H3
• InChIKey: AVSVMTRXEFQVTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methylphenoxy)-1-{6-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl}azetidine
• IUPAC传统名: 3-(2-methylphenoxy)-1-{6-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl}azetidine
• 别名: 6-methyl-3-{[3-(2-methylphenoxy)-1-azetidinyl]carbonyl}pyrazolo[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): 2.5100963
• LogD (pH = 7.4): 2.5100994
• Log P: 2.5100996
• 摩尔折射率: 100.9812 cm^3
• 极化性: 33.835815 Å^3
• 极化表面积: 59.73 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: 4
• 质子供体: 0
• Log P: -0.03
• LOG S: -2.83
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 3