1-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-3-[5-methyl-1-(propan-2-yl)-1H-1,2,4-triazol-3-yl]urea

• ChemBase编号: 651685
• 分子式: C17H21N7O2
• 平均质量: 355.39434
• 单一同位素质量: 355.17567295
• SMILES: n1c(nn(c1C)C(C)C)NC(=O)NCc1nc(no1)Cc1ccccc1
• Canonical SMILES: O=C(Nc1nn(c(n1)C)C(C)C)NCc1onc(n1)Cc1ccccc1
• InChI: InChI=1S/C17H21N7O2/c1-11(2)24-12(3)19-16(22-24)21-17(25)18-10-15-20-14(23-26-15)9-13-7-5-4-6-8-13/h4-8,11H,9-10H2,1-3H3,(H2,18,21,22,25)
• InChIKey: XBCBXOHSEIUHHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-3-[5-methyl-1-(propan-2-yl)-1H-1,2,4-triazol-3-yl]urea
• IUPAC传统名: 1-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-3-(1-isopropyl-5-methyl-1,2,4-triazol-3-yl)urea
• 别名: N-[(3-benzyl-1,2,4-oxadiazol-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: 11.676485
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.551334
• LogD (pH = 7.4): 2.5513124
• Log P: 2.5513346
• 摩尔折射率: 110.028 cm^3
• 极化性: 35.60544 Å^3
• 极化表面积: 110.76 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: 6
• 质子供体: 2
• Log P: 1.78
• LOG S: -3.32
• 极化表面积: 110.76 Å^2
• 可自由旋转的化学键: 6