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

• ChemBase编号: 508950
• 分子式: C17H20N6O2
• 平均质量: 340.3797
• 单一同位素质量: 340.16477391
• SMILES: n1c(nn(c1C)C(C)C)NC(=O)NCc1nc(oc1)c1ccccc1
• Canonical SMILES: O=C(Nc1nn(c(n1)C)C(C)C)NCc1coc(n1)c1ccccc1
• InChI: InChI=1S/C17H20N6O2/c1-11(2)23-12(3)19-16(22-23)21-17(24)18-9-14-10-25-15(20-14)13-7-5-4-6-8-13/h4-8,10-11H,9H2,1-3H3,(H2,18,21,22,24)
• InChIKey: QBYKZUFZPVPPKU-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-[(2-phenyl-1,3-oxazol-4-yl)methyl]urea
• IUPAC传统名: 3-(1-isopropyl-5-methyl-1,2,4-triazol-3-yl)-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]urea
• 别名: N-(1-isopropyl-5-methyl-1H-1,2,4-triazol-3-yl)-N'-[(2-phenyl-1,3-oxazol-4-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 11.680043
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.190266
• LogD (pH = 7.4): 2.1902459
• Log P: 2.1902676
• 摩尔折射率: 116.0274 cm^3
• 极化性: 35.35133 Å^3
• 极化表面积: 97.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.37
• LOG S: -3.71
• 极化表面积: 97.87 Å^2
• 可自由旋转的化学键: 5