5-cyclopropyl-3-{[5-(2-methyl-1,3-thiazol-5-yl)-4-phenyl-1H-imidazol-1-yl]methyl}-1,2,4-oxadiazole

• ChemBase编号: 690923
• 分子式: C19H17N5OS
• 平均质量: 363.43618
• 单一同位素质量: 363.11538119
• SMILES: c1(c2sc(nc2)C)n(cnc1c1ccccc1)Cc1nc(on1)C1CC1
• Canonical SMILES: Cc1ncc(s1)c1n(cnc1c1ccccc1)Cc1noc(n1)C1CC1
• InChI: InChI=1S/C19H17N5OS/c1-12-20-9-15(26-12)18-17(13-5-3-2-4-6-13)21-11-24(18)10-16-22-19(25-23-16)14-7-8-14/h2-6,9,11,14H,7-8,10H2,1H3
• InChIKey: LLCWLZNRUUWQMG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1629882
• LogD (pH = 7.4): 3.2328403
• Log P: 3.233816
• 摩尔折射率: 99.6999 cm^3
• 极化性: 39.75902 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: 2.76
• LOG S: -4.21
• 极化表面积: 69.63 Å^2
• 可自由旋转的化学键: 5