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

• ChemBase编号: 456555
• 分子式: C19H18N6O
• 平均质量: 346.38582
• 单一同位素质量: 346.15420923
• SMILES: n1c(noc1CCn1c(ncc1)c1ncc(cc1)CC)c1cnccc1
• Canonical SMILES: CCc1ccc(nc1)c1nccn1CCc1onc(n1)c1cccnc1
• InChI: InChI=1S/C19H18N6O/c1-2-14-5-6-16(22-12-14)19-21-9-11-25(19)10-7-17-23-18(24-26-17)15-4-3-8-20-13-15/h3-6,8-9,11-13H,2,7,10H2,1H3
• InChIKey: PTONVPPCFSDDHV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.1945636
• LogD (pH = 7.4): 3.2025094
• Log P: 3.2026114
• 摩尔折射率: 118.6337 cm^3
• 极化性: 37.73229 Å^3
• 极化表面积: 82.52 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: 6
• 质子供体: 0
• Log P: 2.71
• LOG S: -4.04
• 极化表面积: 82.52 Å^2
• 可自由旋转的化学键: 6