3-[2-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)propyl]-1-(2-methylquinolin-6-yl)urea

• ChemBase编号: 367490
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: c1(ncnn1C)C(NC(=O)Nc1cc2c(nc(cc2)C)cc1)C(C)C
• Canonical SMILES: O=C(NC(c1ncnn1C)C(C)C)Nc1ccc2c(c1)ccc(n2)C
• InChI: InChI=1S/C18H22N6O/c1-11(2)16(17-19-10-20-24(17)4)23-18(25)22-14-7-8-15-13(9-14)6-5-12(3)21-15/h5-11,16H,1-4H3,(H2,22,23,25)
• InChIKey: ABQJGNVJYAKNCI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.502028
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2427108
• LogD (pH = 7.4): 2.3832173
• Log P: 2.385351
• 摩尔折射率: 108.5138 cm^3
• 极化性: 37.520554 Å^3
• 极化表面积: 84.73 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: 4
• 质子供体: 2
• Log P: 2.45
• LOG S: -3.76
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 4