3-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-1-(8-methylquinolin-5-yl)urea

• ChemBase编号: 490196
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: n1(nc(cc1C)C)C(CNC(=O)Nc1c2c(nccc2)c(cc1)C)C
• Canonical SMILES: O=C(Nc1ccc(c2c1cccn2)C)NCC(n1nc(cc1C)C)C
• InChI: InChI=1S/C19H23N5O/c1-12-7-8-17(16-6-5-9-20-18(12)16)22-19(25)21-11-15(4)24-14(3)10-13(2)23-24/h5-10,15H,11H2,1-4H3,(H2,21,22,25)
• InChIKey: YBONNLGKSUPZJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-1-(8-methylquinolin-5-yl)urea
• IUPAC传统名: 3-[2-(3,5-dimethylpyrazol-1-yl)propyl]-1-(8-methylquinolin-5-yl)urea
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-N'-(8-methylquinolin-5-yl)urea

理论计算性质

JChem

• Acid pKa: 12.989578
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.724604
• LogD (pH = 7.4): 2.7489312
• Log P: 2.7492502
• 摩尔折射率: 110.6093 cm^3
• 极化性: 38.337513 Å^3
• 极化表面积: 71.84 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: 3
• 质子供体: 2
• Log P: 2.72
• LOG S: -3.98
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 4