4-(2-{6-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl}-2-methylpropyl)morpholine

• ChemBase编号: 428843
• 分子式: C14H19ClN4O
• 平均质量: 294.77986
• 单一同位素质量: 294.12473893
• SMILES: n12c(nnc1ccc(c2)Cl)C(CN1CCOCC1)(C)C
• Canonical SMILES: CC(c1nnc2n1cc(Cl)cc2)(CN1CCOCC1)C
• InChI: InChI=1S/C14H19ClN4O/c1-14(2,10-18-5-7-20-8-6-18)13-17-16-12-4-3-11(15)9-19(12)13/h3-4,9H,5-8,10H2,1-2H3
• InChIKey: HEAPOEYSJJCNKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-{6-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl}-2-methylpropyl)morpholine
• IUPAC传统名: 4-(2-{6-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl}-2-methylpropyl)morpholine
• 别名: 6-chloro-3-[1,1-dimethyl-2-(4-morpholinyl)ethyl][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): 0.2821513
• LogD (pH = 7.4): 1.4510307
• Log P: 1.5352185
• 摩尔折射率: 81.6765 cm^3
• 极化性: 30.447107 Å^3
• 极化表面积: 42.66 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: 1.36
• LOG S: -1.51
• 极化表面积: 42.66 Å^2
• 可自由旋转的化学键: 3