3-(5-{2-[2-(2,2-dimethyloxan-4-yl)-1H-imidazol-1-yl]ethyl}-1H-1,2,4-triazol-3-yl)pyridine

• ChemBase编号: 585161
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: n1c(n[nH]c1CCn1c(ncc1)C1CC(OCC1)(C)C)c1cnccc1
• Canonical SMILES: CC1(C)OCCC(C1)c1nccn1CCc1[nH]nc(n1)c1cccnc1
• InChI: InChI=1S/C19H24N6O/c1-19(2)12-14(6-11-26-19)18-21-8-10-25(18)9-5-16-22-17(24-23-16)15-4-3-7-20-13-15/h3-4,7-8,10,13-14H,5-6,9,11-12H2,1-2H3,(H,22,23,24)
• InChIKey: TVVRGIXFKQMYSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-{2-[2-(2,2-dimethyloxan-4-yl)-1H-imidazol-1-yl]ethyl}-1H-1,2,4-triazol-3-yl)pyridine
• IUPAC传统名: 3-(5-{2-[2-(2,2-dimethyloxan-4-yl)imidazol-1-yl]ethyl}-1H-1,2,4-triazol-3-yl)pyridine
• 别名: 3-(5-{2-[2-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-1H-imidazol-1-yl]ethyl}-1H-1,2,4-triazol-3-yl)pyridine

理论计算性质

JChem

• Acid pKa: 9.526105
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.968584
• LogD (pH = 7.4): 1.8618193
• Log P: 1.9994998
• 摩尔折射率: 110.9126 cm^3
• 极化性: 38.3422 Å^3
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.79
• LOG S: -3.3
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 5