3-(3-tert-butyl-1-methyl-1H-pyrazol-5-yl)-1-{[4-(hydroxymethyl)phenyl]methyl}urea

• ChemBase编号: 478820
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: c1(cc(nn1C)C(C)(C)C)NC(=O)NCc1ccc(cc1)CO
• Canonical SMILES: OCc1ccc(cc1)CNC(=O)Nc1cc(nn1C)C(C)(C)C
• InChI: InChI=1S/C17H24N4O2/c1-17(2,3)14-9-15(21(4)20-14)19-16(23)18-10-12-5-7-13(11-22)8-6-12/h5-9,22H,10-11H2,1-4H3,(H2,18,19,23)
• InChIKey: HCXGTUXOKUTIJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-tert-butyl-1-methyl-1H-pyrazol-5-yl)-1-{[4-(hydroxymethyl)phenyl]methyl}urea
• IUPAC传统名: 3-(5-tert-butyl-2-methylpyrazol-3-yl)-1-{[4-(hydroxymethyl)phenyl]methyl}urea
• 别名: N-(3-tert-butyl-1-methyl-1H-pyrazol-5-yl)-N'-[4-(hydroxymethyl)benzyl]urea

理论计算性质

JChem

• Acid pKa: 13.30918
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.5059867
• LogD (pH = 7.4): 2.5062637
• Log P: 2.5062678
• 摩尔折射率: 102.3735 cm^3
• 极化性: 34.249977 Å^3
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.01
• LOG S: -3.22
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 5