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

• ChemBase编号: 543788
• 分子式: C17H20N6O2
• 平均质量: 340.3797
• 单一同位素质量: 340.16477391
• SMILES: c1(nc(n(n1)C)C)NC(=O)N(Cc1c2c(nccc2)c(cc1)OC)C
• Canonical SMILES: COc1ccc(c2c1nccc2)CN(C(=O)Nc1nn(c(n1)C)C)C
• InChI: InChI=1S/C17H20N6O2/c1-11-19-16(21-23(11)3)20-17(24)22(2)10-12-7-8-14(25-4)15-13(12)6-5-9-18-15/h5-9H,10H2,1-4H3,(H,20,21,24)
• InChIKey: SCKREUIOABCYBY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.649566
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5919746
• LogD (pH = 7.4): 1.5923817
• Log P: 1.5924104
• 摩尔折射率: 106.8524 cm^3
• 极化性: 36.369453 Å^3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.74
• LOG S: -3.16
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 4