3-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]-1-[4-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]urea

• ChemBase编号: 348120
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: C1(=O)N(CCN1C)c1ccc(NC(=O)NC(Cn2nc(cc2C)C)C)cc1
• Canonical SMILES: CC(Cn1nc(cc1C)C)NC(=O)Nc1ccc(cc1)N1CCN(C1=O)C
• InChI: InChI=1S/C19H26N6O2/c1-13-11-15(3)25(22-13)12-14(2)20-18(26)21-16-5-7-17(8-6-16)24-10-9-23(4)19(24)27/h5-8,11,14H,9-10,12H2,1-4H3,(H2,20,21,26)
• InChIKey: PVZLUDBVCKJHIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]-1-[4-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]urea
• IUPAC传统名: 3-[1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-1-[4-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]urea
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-methylethyl]-N'-[4-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.627945
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1192707
• LogD (pH = 7.4): 1.1221946
• Log P: 1.1222322
• 摩尔折射率: 116.1268 cm^3
• 极化性: 38.942493 Å^3
• 极化表面积: 82.5 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: 3
• 质子供体: 2
• Log P: 1.98
• LOG S: -3.59
• 极化表面积: 82.5 Å^2
• 可自由旋转的化学键: 5