3-(3-tert-butyl-1-phenyl-1H-pyrazol-5-yl)-1-[2-(1H-imidazol-4-yl)ethyl]urea

• ChemBase编号: 818580
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: c1(n(nc(c1)C(C)(C)C)c1ccccc1)NC(=O)NCCc1nc[nH]c1
• Canonical SMILES: O=C(Nc1cc(nn1c1ccccc1)C(C)(C)C)NCCc1c[nH]cn1
• InChI: InChI=1S/C19H24N6O/c1-19(2,3)16-11-17(25(24-16)15-7-5-4-6-8-15)23-18(26)21-10-9-14-12-20-13-22-14/h4-8,11-13H,9-10H2,1-3H3,(H,20,22)(H2,21,23,26)
• InChIKey: IUZHWORWCSUJSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-tert-butyl-1-phenyl-1H-pyrazol-5-yl)-1-[2-(1H-imidazol-4-yl)ethyl]urea
• IUPAC传统名: 3-(5-tert-butyl-2-phenylpyrazol-3-yl)-1-[2-(1H-imidazol-4-yl)ethyl]urea
• 别名: N-(3-tert-butyl-1-phenyl-1H-pyrazol-5-yl)-N'-[2-(1H-imidazol-4-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 12.746245
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.3423855
• LogD (pH = 7.4): 3.079563
• Log P: 3.1315906
• 摩尔折射率: 102.1479 cm^3
• 极化性: 38.954628 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: 3.18
• LOG S: -4.49
• 极化表面积: 87.63 Å^2
• 可自由旋转的化学键: 6