2,8-dimethyl-4-(3-methyl-1H-1,2,4-triazol-5-yl)quinoline

• ChemBase编号: 463060
• 分子式: C14H14N4
• 平均质量: 238.28776
• 单一同位素质量: 238.12184647
• SMILES: c1(nc(n[nH]1)C)c1c2c(nc(c1)C)c(ccc2)C
• Canonical SMILES: Cc1n[nH]c(n1)c1cc(C)nc2c1cccc2C
• InChI: InChI=1S/C14H14N4/c1-8-5-4-6-11-12(7-9(2)15-13(8)11)14-16-10(3)17-18-14/h4-7H,1-3H3,(H,16,17,18)
• InChIKey: LSODPZFYSSXZCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,8-dimethyl-4-(3-methyl-1H-1,2,4-triazol-5-yl)quinoline
• IUPAC传统名: 2,8-dimethyl-4-(5-methyl-2H-1,2,4-triazol-3-yl)quinoline
• 别名: 2,8-dimethyl-4-(3-methyl-1H-1,2,4-triazol-5-yl)quinoline

理论计算性质

JChem

• Acid pKa: 8.63341
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0406263
• LogD (pH = 7.4): 3.0315268
• Log P: 3.0556626
• 摩尔折射率: 82.1995 cm^3
• 极化性: 28.479973 Å^3
• 极化表面积: 54.46 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: 1
• Log P: 3.1
• LOG S: -3.59
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 1