3-(1-ethyl-1H-1,2,4-triazol-3-yl)-1-[(8-methoxyquinolin-5-yl)methyl]-1-methylurea

• ChemBase编号: 723844
• 分子式: C17H20N6O2
• 平均质量: 340.3797
• 单一同位素质量: 340.16477391
• SMILES: c1(ncn(n1)CC)NC(=O)N(Cc1c2c(nccc2)c(cc1)OC)C
• Canonical SMILES: COc1ccc(c2c1nccc2)CN(C(=O)Nc1ncn(n1)CC)C
• InChI: InChI=1S/C17H20N6O2/c1-4-23-11-19-16(21-23)20-17(24)22(2)10-12-7-8-14(25-3)15-13(12)6-5-9-18-15/h5-9,11H,4,10H2,1-3H3,(H,20,21,24)
• InChIKey: DODZKJWHZXEVHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-ethyl-1H-1,2,4-triazol-3-yl)-1-[(8-methoxyquinolin-5-yl)methyl]-1-methylurea
• IUPAC传统名: 3-(1-ethyl-1,2,4-triazol-3-yl)-1-[(8-methoxyquinolin-5-yl)methyl]-1-methylurea
• 别名: N'-(1-ethyl-1H-1,2,4-triazol-3-yl)-N-[(8-methoxy-5-quinolinyl)methyl]-N-methylurea

理论计算性质

JChem

• Acid pKa: 11.641595
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8257182
• LogD (pH = 7.4): 1.8261245
• Log P: 1.8261536
• 摩尔折射率: 107.1603 cm^3
• 极化性: 36.447838 Å^3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.0
• LOG S: -3.39
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 5