1-methyl-2-{5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl}-1H-imidazole

• ChemBase编号: 594323
• 分子式: C15H13N5
• 平均质量: 263.29722
• 单一同位素质量: 263.11709544
• SMILES: c1(n2c(nn1)cc(c1c2cccc1)C)c1n(ccn1)C
• Canonical SMILES: Cn1ccnc1c1nnc2n1c1ccccc1c(c2)C
• InChI: InChI=1S/C15H13N5/c1-10-9-13-17-18-15(14-16-7-8-19(14)2)20(13)12-6-4-3-5-11(10)12/h3-9H,1-2H3
• InChIKey: VQPQFRDXSKLGMS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7951847
• LogD (pH = 7.4): 1.8383337
• Log P: 1.8389182
• 摩尔折射率: 100.44 cm^3
• 极化性: 29.855703 Å^3
• 极化表面积: 48.01 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.05
• LOG S: -3.98
• 极化表面积: 48.01 Å^2
• 可自由旋转的化学键: 1