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

• ChemBase编号: 613828
• 分子式: C16H19N5O
• 平均质量: 297.35496
• 单一同位素质量: 297.15896025
• SMILES: n1(c(ncc1)c1ncc(cc1)CC)C(c1nc(no1)C)CC
• Canonical SMILES: CCC(n1ccnc1c1ccc(cn1)CC)c1onc(n1)C
• InChI: InChI=1S/C16H19N5O/c1-4-12-6-7-13(18-10-12)15-17-8-9-21(15)14(5-2)16-19-11(3)20-22-16/h6-10,14H,4-5H2,1-3H3
• InChIKey: DZEPCHHOWYAVON-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.418114
• LogD (pH = 7.4): 3.4199402
• Log P: 3.4199636
• 摩尔折射率: 94.3224 cm^3
• 极化性: 32.031116 Å^3
• 极化表面积: 69.63 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: 0
• Log P: 1.98
• LOG S: -3.06
• 极化表面积: 69.63 Å^2
• 可自由旋转的化学键: 5