3-(3-methylphenoxy)-1-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl}azetidine

• ChemBase编号: 759098
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: c1(n2c(nn1)CCCC2)C(=O)N1CC(C1)Oc1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)OC1CN(C1)C(=O)c1nnc2n1CCCC2
• InChI: InChI=1S/C17H20N4O2/c1-12-5-4-6-13(9-12)23-14-10-20(11-14)17(22)16-19-18-15-7-2-3-8-21(15)16/h4-6,9,14H,2-3,7-8,10-11H2,1H3
• InChIKey: SIXQOQCVODDBJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methylphenoxy)-1-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl}azetidine
• IUPAC传统名: 3-(3-methylphenoxy)-1-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl}azetidine
• 别名: 3-{[3-(3-methylphenoxy)azetidin-1-yl]carbonyl}-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6338176
• LogD (pH = 7.4): 1.6338861
• Log P: 1.633887
• 摩尔折射率: 87.7063 cm^3
• 极化性: 32.443462 Å^3
• 极化表面积: 60.25 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: 0.99
• LOG S: -2.32
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 3