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

• ChemBase编号: 369589
• 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)NCc1ccc(c2nc(on2)C)cc1
• Canonical SMILES: O=C(Nc1cc(nn1C)C(C)(C)C)NCc1ccc(cc1)c1noc(n1)C
• InChI: InChI=1S/C19H24N6O2/c1-12-21-17(24-27-12)14-8-6-13(7-9-14)11-20-18(26)22-16-10-15(19(2,3)4)23-25(16)5/h6-10H,11H2,1-5H3,(H2,20,22,26)
• InChIKey: UPDCGNXOIVHTKI-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-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl}urea
• IUPAC传统名: 3-(5-tert-butyl-2-methylpyrazol-3-yl)-1-{[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl}urea
• 别名: N-(3-tert-butyl-1-methyl-1H-pyrazol-5-yl)-N'-[4-(5-methyl-1,2,4-oxadiazol-3-yl)benzyl]urea

理论计算性质

JChem

• Acid pKa: 13.318022
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.6717231
• LogD (pH = 7.4): 3.6720002
• Log P: 3.6720042
• 摩尔折射率: 126.0255 cm^3
• 极化性: 38.95171 Å^3
• 极化表面积: 97.87 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: 5
• 质子供体: 2
• Log P: 3.26
• LOG S: -4.67
• 极化表面积: 97.87 Å^2
• 可自由旋转的化学键: 5