1-[2-ethyl-5-(4H-1,2,4-triazol-4-yl)phenyl]-3-{[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl}urea

• ChemBase编号: 753471
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: n1(c2cc(NC(=O)NCc3cc(no3)CC(C)C)c(cc2)CC)cnnc1
• Canonical SMILES: CCc1ccc(cc1NC(=O)NCc1onc(c1)CC(C)C)n1cnnc1
• InChI: InChI=1S/C19H24N6O2/c1-4-14-5-6-16(25-11-21-22-12-25)9-18(14)23-19(26)20-10-17-8-15(24-27-17)7-13(2)3/h5-6,8-9,11-13H,4,7,10H2,1-3H3,(H2,20,23,26)
• InChIKey: SCASKHYPTWHOOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-ethyl-5-(4H-1,2,4-triazol-4-yl)phenyl]-3-{[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl}urea
• IUPAC传统名: 1-[2-ethyl-5-(1,2,4-triazol-4-yl)phenyl]-3-{[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl}urea
• 别名: N-[2-ethyl-5-(4H-1,2,4-triazol-4-yl)phenyl]-N'-[(3-isobutylisoxazol-5-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 13.404346
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4341645
• LogD (pH = 7.4): 2.434301
• Log P: 2.434303
• 摩尔折射率: 116.6013 cm^3
• 极化性: 39.023697 Å^3
• 极化表面积: 97.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.72
• LOG S: -4.21
• 极化表面积: 97.87 Å^2
• 可自由旋转的化学键: 7