3-methyl-1-(1-methyl-1H-1,2,3-benzotriazol-5-yl)-3-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}urea

• ChemBase编号: 520610
• 分子式: C15H19N7O2
• 平均质量: 329.35706
• 单一同位素质量: 329.16002288
• SMILES: n1nc2c(n1C)ccc(NC(=O)N(Cc1nc(on1)C(C)C)C)c2
• Canonical SMILES: O=C(N(Cc1noc(n1)C(C)C)C)Nc1ccc2c(c1)nnn2C
• InChI: InChI=1S/C15H19N7O2/c1-9(2)14-17-13(19-24-14)8-21(3)15(23)16-10-5-6-12-11(7-10)18-20-22(12)4/h5-7,9H,8H2,1-4H3,(H,16,23)
• InChIKey: BMIOVSAOEBBAPG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.813523
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2360637
• LogD (pH = 7.4): 2.2360659
• Log P: 2.2360675
• 摩尔折射率: 100.9887 cm^3
• 极化性: 33.57099 Å^3
• 极化表面积: 101.97 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.39
• LOG S: -1.94
• 极化表面积: 101.97 Å^2
• 可自由旋转的化学键: 4