3-[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]-1-(6-methoxyquinolin-8-yl)urea

• ChemBase编号: 553903
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: n1c(n(nc1C)CCCNC(=O)Nc1c2c(cc(c1)OC)cccn2)C
• Canonical SMILES: COc1cc(NC(=O)NCCCn2nc(nc2C)C)c2c(c1)cccn2
• InChI: InChI=1S/C18H22N6O2/c1-12-21-13(2)24(23-12)9-5-8-20-18(25)22-16-11-15(26-3)10-14-6-4-7-19-17(14)16/h4,6-7,10-11H,5,8-9H2,1-3H3,(H2,20,22,25)
• InChIKey: UXTYLHJPPXNROT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]-1-(6-methoxyquinolin-8-yl)urea
• IUPAC传统名: 3-[3-(dimethyl-1,2,4-triazol-1-yl)propyl]-1-(6-methoxyquinolin-8-yl)urea
• 别名: N-[3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)propyl]-N'-(6-methoxyquinolin-8-yl)urea

理论计算性质

JChem

• Acid pKa: 11.672396
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5089204
• LogD (pH = 7.4): 1.5141914
• Log P: 1.5142816
• 摩尔折射率: 110.9759 cm^3
• 极化性: 38.203957 Å^3
• 极化表面积: 93.96 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.45
• LOG S: -3.88
• 极化表面积: 93.96 Å^2
• 可自由旋转的化学键: 6