4-[1-(4-{1H-[1,2,3]triazolo[4,5-b]pyridin-6-yl}phenyl)ethyl]morpholine

• ChemBase编号: 779106
• 分子式: C17H19N5O
• 平均质量: 309.36566
• 单一同位素质量: 309.15896025
• SMILES: n1nc2c([nH]1)cc(cn2)c1ccc(C(N2CCOCC2)C)cc1
• Canonical SMILES: CC(c1ccc(cc1)c1cnc2c(c1)[nH]nn2)N1CCOCC1
• InChI: InChI=1S/C17H19N5O/c1-12(22-6-8-23-9-7-22)13-2-4-14(5-3-13)15-10-16-17(18-11-15)20-21-19-16/h2-5,10-12H,6-9H2,1H3,(H,18,19,20,21)
• InChIKey: ZVBIYGMLQXONTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(4-{1H-[1,2,3]triazolo[4,5-b]pyridin-6-yl}phenyl)ethyl]morpholine
• IUPAC传统名: 4-[1-(4-{1H-[1,2,3]triazolo[4,5-b]pyridin-6-yl}phenyl)ethyl]morpholine
• 别名: 6-[4-(1-morpholin-4-ylethyl)phenyl]-1H-[1,2,3]triazolo[4,5-b]pyridine

理论计算性质

JChem

• Acid pKa: 7.007052
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.18106826
• LogD (pH = 7.4): 1.4217153
• Log P: 1.3481708
• 摩尔折射率: 90.6462 cm^3
• 极化性: 35.72119 Å^3
• 极化表面积: 66.93 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: 5
• 质子供体: 1
• Log P: 1.36
• LOG S: -1.61
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 3