3-ethyl-3-[(1-ethyl-1H-pyrazol-4-yl)methyl]-1-[3-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]urea

• ChemBase编号: 736901
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: C1(=O)N(c2cc(NC(=O)N(Cc3cn(nc3)CC)CC)ccc2)CCN1C
• Canonical SMILES: CCN(C(=O)Nc1cccc(c1)N1CCN(C1=O)C)Cc1cnn(c1)CC
• InChI: InChI=1S/C19H26N6O2/c1-4-23(13-15-12-20-24(5-2)14-15)18(26)21-16-7-6-8-17(11-16)25-10-9-22(3)19(25)27/h6-8,11-12,14H,4-5,9-10,13H2,1-3H3,(H,21,26)
• InChIKey: BNLQVIVGIOKTRJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.094338
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2346948
• LogD (pH = 7.4): 1.2347682
• Log P: 1.2347699
• 摩尔折射率: 116.8843 cm^3
• 极化性: 39.016396 Å^3
• 极化表面积: 73.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.4
• LOG S: -3.1
• 极化表面积: 73.71 Å^2
• 可自由旋转的化学键: 6