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

• ChemBase编号: 4538
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c1ccccc1NC(=O)Nc1cc(C(C)(C)C)nn1c1cc(ccc1)N
• Canonical SMILES: O=C(Nc1cc(nn1c1cccc(c1)N)C(C)(C)C)Nc1ccccc1
• InChI: InChI=1S/C20H23N5O/c1-20(2,3)17-13-18(23-19(26)22-15-9-5-4-6-10-15)25(24-17)16-11-7-8-14(21)12-16/h4-13H,21H2,1-3H3,(H2,22,23,26)
• InChIKey: DHNYNLNKNQJSHF-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-phenylurea
• IUPAC传统名: 3-[2-(3-aminophenyl)-5-tert-butylpyrazol-3-yl]-1-phenylurea
• 别名: 1-[1-(3-aminophenyl)-3-tert-butyl-1H-pyrazol-5-yl]-3-phenylurea

登记号

• PubChem SID: 160967970; 99443354
• PubChem CID: 10915062

理论计算性质

JChem

• Acid pKa: 11.552686
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 4.3694367
• LogD (pH = 7.4): 4.395375
• Log P: 4.3957453
• 摩尔折射率: 106.6621 cm^3
• 极化性: 39.59404 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: true

ALOGPS 2.1

• Log P: 3.64
• LOG S: -4.25
• 溶解度: 1.98e-02 g/l

详细说明

DrugBank - DB06883

Drug information: experimental