3-[2-(2-hydroxyethoxy)ethyl]-1-[3-methyl-1-(4-methylquinolin-2-yl)-1H-pyrazol-5-yl]urea

• ChemBase编号: 563485
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: n1(c(cc(n1)C)NC(=O)NCCOCCO)c1nc2c(c(c1)C)cccc2
• Canonical SMILES: OCCOCCNC(=O)Nc1cc(nn1c1cc(C)c2c(n1)cccc2)C
• InChI: InChI=1S/C19H23N5O3/c1-13-11-17(21-16-6-4-3-5-15(13)16)24-18(12-14(2)23-24)22-19(26)20-7-9-27-10-8-25/h3-6,11-12,25H,7-10H2,1-2H3,(H2,20,22,26)
• InChIKey: RSIMMOFOVXSYQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2-hydroxyethoxy)ethyl]-1-[3-methyl-1-(4-methylquinolin-2-yl)-1H-pyrazol-5-yl]urea
• IUPAC传统名: 3-[2-(2-hydroxyethoxy)ethyl]-1-[5-methyl-2-(4-methylquinolin-2-yl)pyrazol-3-yl]urea
• 别名: N-[2-(2-hydroxyethoxy)ethyl]-N'-[3-methyl-1-(4-methylquinolin-2-yl)-1H-pyrazol-5-yl]urea

理论计算性质

JChem

• Acid pKa: 12.871858
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.935806
• LogD (pH = 7.4): 1.9360183
• Log P: 1.9360224
• 摩尔折射率: 103.3127 cm^3
• 极化性: 39.724007 Å^3
• 极化表面积: 101.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 2.76
• LOG S: -4.25
• 极化表面积: 101.3 Å^2
• 可自由旋转的化学键: 7