3-(2-methoxyquinolin-3-yl)-N,N,1-trimethyl-1H-1,2,4-triazol-5-amine

• ChemBase编号: 363896
• 分子式: C15H17N5O
• 平均质量: 283.32838
• 单一同位素质量: 283.14331019
• SMILES: n1c(nn(c1N(C)C)C)c1c(nc2c(c1)cccc2)OC
• Canonical SMILES: COc1nc2ccccc2cc1c1nn(c(n1)N(C)C)C
• InChI: InChI=1S/C15H17N5O/c1-19(2)15-17-13(18-20(15)3)11-9-10-7-5-6-8-12(10)16-14(11)21-4/h5-9H,1-4H3
• InChIKey: ZIAOQLYOMQKIMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methoxyquinolin-3-yl)-N,N,1-trimethyl-1H-1,2,4-triazol-5-amine
• IUPAC传统名: 5-(2-methoxyquinolin-3-yl)-N,N,2-trimethyl-1,2,4-triazol-3-amine
• 别名: 3-(2-methoxyquinolin-3-yl)-N,N,1-trimethyl-1H-1,2,4-triazol-5-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.5031374
• LogD (pH = 7.4): 3.503224
• Log P: 3.5032248
• 摩尔折射率: 104.1465 cm^3
• 极化性: 32.25823 Å^3
• 极化表面积: 56.07 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: 0
• Log P: 2.18
• LOG S: -3.13
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 3