3-{3-[4-(2,2-dimethyloxan-4-yl)-1H-1,2,3-triazol-1-yl]propoxy}pyridine

• ChemBase编号: 781187
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: n1nn(cc1C1CC(OCC1)(C)C)CCCOc1cnccc1
• Canonical SMILES: CC1(C)OCCC(C1)c1nnn(c1)CCCOc1cccnc1
• InChI: InChI=1S/C17H24N4O2/c1-17(2)11-14(6-10-23-17)16-13-21(20-19-16)8-4-9-22-15-5-3-7-18-12-15/h3,5,7,12-14H,4,6,8-11H2,1-2H3
• InChIKey: FYEKHJXKLCHQAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[4-(2,2-dimethyloxan-4-yl)-1H-1,2,3-triazol-1-yl]propoxy}pyridine
• IUPAC传统名: 3-{3-[4-(2,2-dimethyloxan-4-yl)-1,2,3-triazol-1-yl]propoxy}pyridine
• 别名: 3-{3-[4-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-1H-1,2,3-triazol-1-yl]propoxy}pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6862383
• LogD (pH = 7.4): 1.7551222
• Log P: 1.7560946
• 摩尔折射率: 98.9783 cm^3
• 极化性: 33.86433 Å^3
• 极化表面积: 62.06 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.05
• LOG S: -3.26
• 极化表面积: 62.06 Å^2
• 可自由旋转的化学键: 6