3-(3,4-diethyl-1-methyl-1H-pyrazol-5-yl)-1-[(8-methoxyquinolin-5-yl)methyl]-1-methylurea

• ChemBase编号: 653914
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: c1(NC(=O)N(Cc2c3c(nccc3)c(cc2)OC)C)c(c(nn1C)CC)CC
• Canonical SMILES: CCc1c(CC)nn(c1NC(=O)N(Cc1ccc(c2c1cccn2)OC)C)C
• InChI: InChI=1S/C21H27N5O2/c1-6-15-17(7-2)24-26(4)20(15)23-21(27)25(3)13-14-10-11-18(28-5)19-16(14)9-8-12-22-19/h8-12H,6-7,13H2,1-5H3,(H,23,27)
• InChIKey: RLHXXZSNSDXUFQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.749659
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.35545
• LogD (pH = 7.4): 3.356256
• Log P: 3.3562665
• 摩尔折射率: 121.4055 cm^3
• 极化性: 42.69044 Å^3
• 极化表面积: 72.28 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: 4
• 质子供体: 1
• Log P: 2.96
• LOG S: -4.51
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6