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

• ChemBase编号: 515232
• 分子式: C15H24N6O2
• 平均质量: 320.39006
• 单一同位素质量: 320.19607404
• SMILES: n1c(nn(c1C)C(C)C)NC(=O)NCc1cc(no1)CC(C)C
• Canonical SMILES: O=C(Nc1nc(n(n1)C(C)C)C)NCc1onc(c1)CC(C)C
• InChI: InChI=1S/C15H24N6O2/c1-9(2)6-12-7-13(23-20-12)8-16-15(22)18-14-17-11(5)21(19-14)10(3)4/h7,9-10H,6,8H2,1-5H3,(H2,16,18,19,22)
• InChIKey: YMGDGNSRBSXOHF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.679229
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9901707
• LogD (pH = 7.4): 1.9901526
• Log P: 1.9901743
• 摩尔折射率: 100.4261 cm^3
• 极化性: 32.412018 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: 2.3
• LOG S: -3.5
• 极化表面积: 97.87 Å^2
• 可自由旋转的化学键: 6