1-[2-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-3-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}urea

• ChemBase编号: 438948
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: n1(nc(cc1C)C)c1c(NC(=O)NCc2n(cnc2)CC(C)C)cccc1
• Canonical SMILES: CC(Cn1cncc1CNC(=O)Nc1ccccc1n1nc(cc1C)C)C
• InChI: InChI=1S/C20H26N6O/c1-14(2)12-25-13-21-10-17(25)11-22-20(27)23-18-7-5-6-8-19(18)26-16(4)9-15(3)24-26/h5-10,13-14H,11-12H2,1-4H3,(H2,22,23,27)
• InChIKey: FKZRSMIUUBDJRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-3-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}urea
• IUPAC传统名: 1-[2-(3,5-dimethylpyrazol-1-yl)phenyl]-3-{[3-(2-methylpropyl)imidazol-4-yl]methyl}urea
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-N'-[(1-isobutyl-1H-imidazol-5-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 12.58422
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0353532
• LogD (pH = 7.4): 2.4793
• Log P: 2.51182
• 摩尔折射率: 108.6831 cm^3
• 极化性: 40.637295 Å^3
• 极化表面积: 76.77 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: 2
• Log P: 3.12
• LOG S: -4.54
• 极化表面积: 76.77 Å^2
• 可自由旋转的化学键: 6