3-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]-1-[4-(1H-pyrazol-1-yl)phenyl]urea

• ChemBase编号: 525522
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: n1(nccc1)c1ccc(NC(=O)NC(Cn2cncc2)C(C)(C)C)cc1
• Canonical SMILES: O=C(NC(C(C)(C)C)Cn1ccnc1)Nc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C19H24N6O/c1-19(2,3)17(13-24-12-10-20-14-24)23-18(26)22-15-5-7-16(8-6-15)25-11-4-9-21-25/h4-12,14,17H,13H2,1-3H3,(H2,22,23,26)
• InChIKey: TZZZRHKFVQXIPD-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-[4-(1H-pyrazol-1-yl)phenyl]urea
• IUPAC传统名: 3-[1-(imidazol-1-yl)-3,3-dimethylbutan-2-yl]-1-[4-(pyrazol-1-yl)phenyl]urea
• 别名: N-[1-(1H-imidazol-1-ylmethyl)-2,2-dimethylpropyl]-N'-[4-(1H-pyrazol-1-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 14.720251
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2443998
• LogD (pH = 7.4): 2.7088273
• Log P: 2.7759032
• 摩尔折射率: 102.6091 cm^3
• 极化性: 39.032906 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: 2.46
• LOG S: -3.87
• 极化表面积: 76.77 Å^2
• 可自由旋转的化学键: 6