3-(1-methyl-4-phenyl-1H-pyrazol-5-yl)-1-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}urea

• ChemBase编号: 704650
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: c1(c(cnn1C)c1ccccc1)NC(=O)NCc1n(cnc1)CC(C)C
• Canonical SMILES: CC(Cn1cncc1CNC(=O)Nc1n(C)ncc1c1ccccc1)C
• InChI: InChI=1S/C19H24N6O/c1-14(2)12-25-13-20-9-16(25)10-21-19(26)23-18-17(11-22-24(18)3)15-7-5-4-6-8-15/h4-9,11,13-14H,10,12H2,1-3H3,(H2,21,23,26)
• InChIKey: GDIRUKYJYWYRJS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.154078
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.784218
• LogD (pH = 7.4): 2.226944
• Log P: 2.2594466
• 摩尔折射率: 113.8731 cm^3
• 极化性: 39.557213 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: 2.45
• LOG S: -3.86
• 极化表面积: 76.77 Å^2
• 可自由旋转的化学键: 6