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

• ChemBase编号: 481057
• 分子式: C21H16N6
• 平均质量: 352.39194
• 单一同位素质量: 352.14364454
• SMILES: n1(c(c(nc1)c1ccccc1)c1cc2c(nc1)cccc2)Cc1ncn[nH]1
• Canonical SMILES: c1ccc(cc1)c1ncn(c1c1cnc2c(c1)cccc2)Cc1[nH]ncn1
• InChI: InChI=1S/C21H16N6/c1-2-6-15(7-3-1)20-21(27(14-24-20)12-19-23-13-25-26-19)17-10-16-8-4-5-9-18(16)22-11-17/h1-11,13-14H,12H2,(H,23,25,26)
• InChIKey: RRRXAFIMOPHVRA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 3.2517126
• 摩尔折射率: 104.4098 cm^3
• 极化性: 43.08176 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
• Acid pKa: 8.688588
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.074181
• LogD (pH = 7.4): 3.2276103

Provided by Chembridge

• Log P: 2.9
• LOG S: -4.25
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1