1-(4-tert-butylphenyl)-3-[(5-methyl-1H-imidazol-4-yl)methyl]urea

• ChemBase编号: 594520
• 分子式: C16H22N4O
• 平均质量: 286.37208
• 单一同位素质量: 286.17936134
• SMILES: c1(nc[nH]c1C)CNC(=O)Nc1ccc(C(C)(C)C)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)C(C)(C)C)NCc1nc[nH]c1C
• InChI: InChI=1S/C16H22N4O/c1-11-14(19-10-18-11)9-17-15(21)20-13-7-5-12(6-8-13)16(2,3)4/h5-8,10H,9H2,1-4H3,(H,18,19)(H2,17,20,21)
• InChIKey: QFTZIJKAKCFYRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-tert-butylphenyl)-3-[(5-methyl-1H-imidazol-4-yl)methyl]urea
• IUPAC传统名: 1-(4-tert-butylphenyl)-3-[(5-methyl-1H-imidazol-4-yl)methyl]urea
• 别名: N-(4-tert-butylphenyl)-N'-[(5-methyl-1H-imidazol-4-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 13.201396
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 1.6474241
• LogD (pH = 7.4): 2.4427896
• Log P: 2.5331793
• 摩尔折射率: 85.3552 cm^3
• 极化性: 31.79778 Å^3
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 3
• Log P: 2.65
• LOG S: -3.55
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 4