3-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]-1-[3-(1H-pyrazol-5-yl)phenyl]urea

• ChemBase编号: 659300
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: C(=O)(NC(Cn1cncc1)C(C)(C)C)Nc1cc(c2[nH]ncc2)ccc1
• Canonical SMILES: O=C(NC(C(C)(C)C)Cn1ccnc1)Nc1cccc(c1)c1[nH]ncc1
• InChI: InChI=1S/C19H24N6O/c1-19(2,3)17(12-25-10-9-20-13-25)23-18(26)22-15-6-4-5-14(11-15)16-7-8-21-24-16/h4-11,13,17H,12H2,1-3H3,(H,21,24)(H2,22,23,26)
• InChIKey: DJWZHZCBGVEZLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]-1-[3-(1H-pyrazol-5-yl)phenyl]urea
• IUPAC传统名: 3-[1-(imidazol-1-yl)-3,3-dimethylbutan-2-yl]-1-[3-(2H-pyrazol-3-yl)phenyl]urea
• 别名: N-[1-(1H-imidazol-1-ylmethyl)-2,2-dimethylpropyl]-N'-[3-(1H-pyrazol-5-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 11.920474
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.0298917
• LogD (pH = 7.4): 2.4944053
• Log P: 2.5614953
• 摩尔折射率: 102.9485 cm^3
• 极化性: 39.70882 Å^3
• 极化表面积: 87.63 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: 3
• Log P: 2.57
• LOG S: -3.96
• 极化表面积: 87.63 Å^2
• 可自由旋转的化学键: 6