3-(8-methoxy-2-methylquinolin-5-yl)-N,N-dimethyl-1H-1,2,4-triazol-5-amine

• ChemBase编号: 325758
• 分子式: C15H17N5O
• 平均质量: 283.32838
• 单一同位素质量: 283.14331019
• SMILES: n1c(n[nH]c1N(C)C)c1c2c(nc(cc2)C)c(cc1)OC
• Canonical SMILES: COc1ccc(c2c1nc(C)cc2)c1n[nH]c(n1)N(C)C
• InChI: InChI=1S/C15H17N5O/c1-9-5-6-10-11(7-8-12(21-4)13(10)16-9)14-17-15(19-18-14)20(2)3/h5-8H,1-4H3,(H,17,18,19)
• InChIKey: UBAMCJOHGDUHJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(8-methoxy-2-methylquinolin-5-yl)-N,N-dimethyl-1H-1,2,4-triazol-5-amine
• IUPAC传统名: 5-(8-methoxy-2-methylquinolin-5-yl)-N,N-dimethyl-2H-1,2,4-triazol-3-amine
• 别名: 3-(8-methoxy-2-methylquinolin-5-yl)-N,N-dimethyl-1H-1,2,4-triazol-5-amine

理论计算性质

JChem

• Acid pKa: 9.851011
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.040174
• LogD (pH = 7.4): 3.0404768
• Log P: 3.0419908
• 摩尔折射率: 93.2085 cm^3
• 极化性: 32.25583 Å^3
• 极化表面积: 66.93 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: 4
• 质子供体: 1
• Log P: 1.83
• LOG S: -2.83
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 3