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

• ChemBase编号: 733650
• 分子式: C21H19N5O
• 平均质量: 357.40846
• 单一同位素质量: 357.15896025
• SMILES: n1(c(c(nc1)c1ccccc1)c1ccncc1)Cc1nc(on1)C1CCC1
• Canonical SMILES: C1CC(C1)c1onc(n1)Cn1cnc(c1c1ccncc1)c1ccccc1
• InChI: InChI=1S/C21H19N5O/c1-2-5-15(6-3-1)19-20(16-9-11-22-12-10-16)26(14-23-19)13-18-24-21(27-25-18)17-7-4-8-17/h1-3,5-6,9-12,14,17H,4,7-8,13H2
• InChIKey: YTMNDXMYKMEPKK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4512625
• LogD (pH = 7.4): 3.7214515
• Log P: 3.725979
• 摩尔折射率: 102.7108 cm^3
• 极化性: 41.185368 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: 2.56
• LOG S: -4.0
• 极化表面积: 69.63 Å^2
• 可自由旋转的化学键: 5