1-(2,3-dimethylquinoxalin-6-yl)-3-methyl-3-[(5-propyl-1H-pyrazol-3-yl)methyl]urea

• ChemBase编号: 367024
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: C(=O)(N(Cc1n[nH]c(c1)CCC)C)Nc1cc2nc(c(nc2cc1)C)C
• Canonical SMILES: CCCc1[nH]nc(c1)CN(C(=O)Nc1ccc2c(c1)nc(c(n2)C)C)C
• InChI: InChI=1S/C19H24N6O/c1-5-6-15-9-16(24-23-15)11-25(4)19(26)22-14-7-8-17-18(10-14)21-13(3)12(2)20-17/h7-10H,5-6,11H2,1-4H3,(H,22,26)(H,23,24)
• InChIKey: PENFDUUAOXCMSZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.086931
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.189748
• LogD (pH = 7.4): 2.1901116
• Log P: 2.1901171
• 摩尔折射率: 102.019 cm^3
• 极化性: 39.28068 Å^3
• 极化表面积: 86.8 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: 2
• Log P: 3.31
• LOG S: -4.6
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 5