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

• ChemBase编号: 376471
• 分子式: C22H21N5O
• 平均质量: 371.43504
• 单一同位素质量: 371.17461032
• SMILES: n1(c(c(nc1)c1ccccc1)c1cnccc1)Cc1nc(on1)C1CCCC1
• Canonical SMILES: C1CCC(C1)c1onc(n1)Cn1cnc(c1c1cccnc1)c1ccccc1
• InChI: InChI=1S/C22H21N5O/c1-2-7-16(8-3-1)20-21(18-11-6-12-23-13-18)27(15-24-20)14-19-25-22(28-26-19)17-9-4-5-10-17/h1-3,6-8,11-13,15,17H,4-5,9-10,14H2
• InChIKey: IQGHUHGXGJTOMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-4-phenyl-1H-imidazol-5-yl}pyridine
• IUPAC传统名: 3-{3-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-5-phenylimidazol-4-yl}pyridine
• 别名: 3-{1-[(5-cyclopentyl-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): 3.9489467
• LogD (pH = 7.4): 4.1430945
• Log P: 4.1462183
• 摩尔折射率: 107.3118 cm^3
• 极化性: 43.034218 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: 3.12
• LOG S: -4.58
• 极化表面积: 69.63 Å^2
• 可自由旋转的化学键: 5