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

• ChemBase编号: 847919
• 分子式: C22H17N5O
• 平均质量: 367.40328
• 单一同位素质量: 367.14331019
• SMILES: c1(n(cnc1c1ccccc1)Cc1nnc(o1)C)c1c2c(cncc2)ccc1
• Canonical SMILES: Cc1nnc(o1)Cn1cnc(c1c1cccc2c1ccnc2)c1ccccc1
• InChI: InChI=1S/C22H17N5O/c1-15-25-26-20(28-15)13-27-14-24-21(16-6-3-2-4-7-16)22(27)19-9-5-8-17-12-23-11-10-18(17)19/h2-12,14H,13H2,1H3
• InChIKey: JIYZVYBBZRUYJN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0902767
• LogD (pH = 7.4): 2.3484766
• Log P: 2.3527024
• 摩尔折射率: 107.2866 cm^3
• 极化性: 43.97496 Å^3
• 极化表面积: 69.63 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.6
• LOG S: -3.24
• 极化表面积: 69.63 Å^2
• 可自由旋转的化学键: 4