1-[(8-methoxyquinolin-5-yl)methyl]-1-methyl-3-[1-(propan-2-yl)-1H-pyrazol-4-yl]urea

• ChemBase编号: 406898
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: n1(ncc(c1)NC(=O)N(Cc1c2c(nccc2)c(cc1)OC)C)C(C)C
• Canonical SMILES: COc1ccc(c2c1nccc2)CN(C(=O)Nc1cnn(c1)C(C)C)C
• InChI: InChI=1S/C19H23N5O2/c1-13(2)24-12-15(10-21-24)22-19(25)23(3)11-14-7-8-17(26-4)18-16(14)6-5-9-20-18/h5-10,12-13H,11H2,1-4H3,(H,22,25)
• InChIKey: HBMCFTFRJOMIND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(8-methoxyquinolin-5-yl)methyl]-1-methyl-3-[1-(propan-2-yl)-1H-pyrazol-4-yl]urea
• IUPAC传统名: 3-(1-isopropylpyrazol-4-yl)-1-[(8-methoxyquinolin-5-yl)methyl]-1-methylurea
• 别名: N'-(1-isopropyl-1H-pyrazol-4-yl)-N-[(8-methoxyquinolin-5-yl)methyl]-N-methylurea

理论计算性质

JChem

• Acid pKa: 11.30665
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2500076
• LogD (pH = 7.4): 2.2504056
• Log P: 2.2504623
• 摩尔折射率: 112.459 cm^3
• 极化性: 39.163353 Å^3
• 极化表面积: 72.28 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: 4
• 质子供体: 1
• Log P: 1.62
• LOG S: -3.16
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 5