1-{5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carbonyl}-3-(2-ethylphenoxy)azetidine

• ChemBase编号: 630734
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c1(n2c(nn1)nc(cc2C)C)C(=O)N1CC(C1)Oc1c(CC)cccc1
• Canonical SMILES: CCc1ccccc1OC1CN(C1)C(=O)c1nnc2n1c(C)cc(n2)C
• InChI: InChI=1S/C19H21N5O2/c1-4-14-7-5-6-8-16(14)26-15-10-23(11-15)18(25)17-21-22-19-20-12(2)9-13(3)24(17)19/h5-9,15H,4,10-11H2,1-3H3
• InChIKey: DOYGQTDOBZEAOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carbonyl}-3-(2-ethylphenoxy)azetidine
• IUPAC传统名: 1-{5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carbonyl}-3-(2-ethylphenoxy)azetidine
• 别名: 3-{[3-(2-ethylphenoxy)azetidin-1-yl]carbonyl}-5,7-dimethyl[1,2,4]triazolo[4,3-a]pyrimidine

理论计算性质

JChem

• 极化表面积: 72.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3435932
• LogD (pH = 7.4): 1.3435938
• Log P: 1.3435938
• 摩尔折射率: 100.9916 cm^3
• 极化性: 36.59827 Å^3

Provided by Chembridge

• 极化表面积: 72.62 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 0
• Log P: 1.93
• LOG S: -3.41