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

• ChemBase编号: 540059
• 分子式: C14H15N5O
• 平均质量: 269.3018
• 单一同位素质量: 269.12766013
• SMILES: n1c(noc1C(C)C)Cn1c(ncc1)c1ccncc1
• Canonical SMILES: CC(c1onc(n1)Cn1ccnc1c1ccncc1)C
• InChI: InChI=1S/C14H15N5O/c1-10(2)14-17-12(18-20-14)9-19-8-7-16-13(19)11-3-5-15-6-4-11/h3-8,10H,9H2,1-2H3
• InChIKey: XVGQMBKINZDBCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-1H-imidazol-2-yl)pyridine
• IUPAC传统名: 4-{1-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]imidazol-2-yl}pyridine
• 别名: 4-{1-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-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): 1.7143056
• LogD (pH = 7.4): 2.2638495
• Log P: 2.280731
• 摩尔折射率: 85.2357 cm^3
• 极化性: 28.422977 Å^3
• 极化表面积: 69.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.81
• LOG S: -1.86
• 极化表面积: 69.63 Å^2
• 可自由旋转的化学键: 4