3-[1-(3-aminophenyl)-3-tert-butyl-1H-pyrazol-5-yl]-1-(naphthalen-1-yl)urea

• ChemBase编号: 4537
• 分子式: C24H25N5O
• 平均质量: 399.4882
• 单一同位素质量: 399.20591045
• SMILES: c12ccccc1cccc2NC(=O)Nc1cc(C(C)(C)C)nn1c1cc(ccc1)N
• Canonical SMILES: O=C(Nc1cccc2c1cccc2)Nc1cc(nn1c1cccc(c1)N)C(C)(C)C
• InChI: InChI=1S/C24H25N5O/c1-24(2,3)21-15-22(29(28-21)18-11-7-10-17(25)14-18)27-23(30)26-20-13-6-9-16-8-4-5-12-19(16)20/h4-15H,25H2,1-3H3,(H2,26,27,30)
• InChIKey: HJWMLCDGRWWLAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(3-aminophenyl)-3-tert-butyl-1H-pyrazol-5-yl]-1-(naphthalen-1-yl)urea
• IUPAC传统名: 3-[2-(3-aminophenyl)-5-tert-butylpyrazol-3-yl]-1-(naphthalen-1-yl)urea
• 别名: 1-[1-(3-aminophenyl)-3-tert-butyl-1H-pyrazol-5-yl]-3-naphthalen-1-ylurea

登记号

• PubChem SID: 99443353; 160967969
• PubChem CID: 25174101

理论计算性质

JChem

• Acid pKa: 11.225483
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 5.3570304
• LogD (pH = 7.4): 5.3847938
• Log P: 5.385222
• 摩尔折射率: 123.1123 cm^3
• 极化性: 47.148464 Å^3
• 极化表面积: 84.97 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: 4.36
• LOG S: -4.88
• 溶解度: 5.28e-03 g/l

详细说明

DrugBank - DB06882

Drug information: experimental