1-[(5-benzyl-1,2,4-oxadiazol-3-yl)methyl]-3-(3-tert-butyl-1-methyl-1H-pyrazol-5-yl)urea

• ChemBase编号: 714472
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: c1(cc(nn1C)C(C)(C)C)NC(=O)NCc1nc(on1)Cc1ccccc1
• Canonical SMILES: O=C(Nc1cc(nn1C)C(C)(C)C)NCc1noc(n1)Cc1ccccc1
• InChI: InChI=1S/C19H24N6O2/c1-19(2,3)14-11-16(25(4)23-14)22-18(26)20-12-15-21-17(27-24-15)10-13-8-6-5-7-9-13/h5-9,11H,10,12H2,1-4H3,(H2,20,22,26)
• InChIKey: MHBMWSQEMFMJRW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.305054
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.5928838
• LogD (pH = 7.4): 3.5931606
• Log P: 3.5931647
• 摩尔折射率: 114.847 cm^3
• 极化性: 38.28373 Å^3
• 极化表面积: 97.87 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: 5
• 质子供体: 2
• Log P: 2.89
• LOG S: -4.35
• 极化表面积: 97.87 Å^2
• 可自由旋转的化学键: 6