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

• ChemBase编号: 833261
• 分子式: C22H18N6
• 平均质量: 366.41852
• 单一同位素质量: 366.15929461
• SMILES: c1(n(c2ccc(Cc3nnc([nH]3)C)cc2)ccn1)c1c2c(ncc1)cccc2
• Canonical SMILES: Cc1nnc([nH]1)Cc1ccc(cc1)n1ccnc1c1ccnc2c1cccc2
• InChI: InChI=1S/C22H18N6/c1-15-25-21(27-26-15)14-16-6-8-17(9-7-16)28-13-12-24-22(28)19-10-11-23-20-5-3-2-4-18(19)20/h2-13H,14H2,1H3,(H,25,26,27)
• InChIKey: GUYMQHPMRAVMAW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.252372
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5620348
• LogD (pH = 7.4): 2.9125164
• Log P: 2.9203827
• 摩尔折射率: 129.8036 cm^3
• 极化性: 43.431656 Å^3
• 极化表面积: 72.28 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: 4
• 质子供体: 1
• Log P: 3.6
• LOG S: -4.95
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 4