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

• ChemBase编号: 689670
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: c12n(nc(c1)C(=O)N1CC(C1)Oc1cc(ccc1)C)c(cc(n2)C)C
• Canonical SMILES: Cc1cccc(c1)OC1CN(C1)C(=O)c1cc2n(n1)c(C)cc(n2)C
• InChI: InChI=1S/C19H20N4O2/c1-12-5-4-6-15(7-12)25-16-10-22(11-16)19(24)17-9-18-20-13(2)8-14(3)23(18)21-17/h4-9,16H,10-11H2,1-3H3
• InChIKey: OWTYORMAKXCQSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-3-(3-methylphenoxy)azetidine
• IUPAC传统名: 1-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-3-(3-methylphenoxy)azetidine
• 别名: 5,7-dimethyl-2-{[3-(3-methylphenoxy)-1-azetidinyl]carbonyl}pyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7134557
• LogD (pH = 7.4): 2.71346
• Log P: 2.71346
• 摩尔折射率: 105.3092 cm^3
• 极化性: 35.595867 Å^3
• 极化表面积: 59.73 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 0
• Log P: 1.19
• LOG S: -2.67
• 极化表面积: 59.73 Å^2