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

• ChemBase编号: 695863
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: n1nc([nH]c1Cc1ccc(NC(=O)NCc2noc(c2)CC(C)C)cc1)C
• Canonical SMILES: CC(Cc1onc(c1)CNC(=O)Nc1ccc(cc1)Cc1nnc([nH]1)C)C
• InChI: InChI=1S/C19H24N6O2/c1-12(2)8-17-10-16(25-27-17)11-20-19(26)22-15-6-4-14(5-7-15)9-18-21-13(3)23-24-18/h4-7,10,12H,8-9,11H2,1-3H3,(H2,20,22,26)(H,21,23,24)
• InChIKey: VVDGBRKDDSHQDZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.241684
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.7239048
• LogD (pH = 7.4): 1.7267042
• Log P: 1.7267962
• 摩尔折射率: 105.6244 cm^3
• 极化性: 38.28718 Å^3
• 极化表面积: 108.73 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: 3
• Log P: 1.7
• LOG S: -3.33
• 极化表面积: 108.73 Å^2
• 可自由旋转的化学键: 7