3-[5-(2-fluorophenyl)-4H-1,2,4-triazol-3-yl]-1-methyl-1-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}urea

• ChemBase编号: 846935
• 分子式: C18H15FN8O2
• 平均质量: 394.3625032
• 单一同位素质量: 394.13019998
• SMILES: c1([nH]c(NC(=O)N(Cc2nc(no2)c2ccncc2)C)nn1)c1c(F)cccc1
• Canonical SMILES: CN(C(=O)Nc1nnc([nH]1)c1ccccc1F)Cc1onc(n1)c1ccncc1
• InChI: InChI=1S/C18H15FN8O2/c1-27(10-14-21-15(26-29-14)11-6-8-20-9-7-11)18(28)23-17-22-16(24-25-17)12-4-2-3-5-13(12)19/h2-9H,10H2,1H3,(H2,22,23,24,25,28)
• InChIKey: JNFNBTGHJVPPIL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.3489738
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.9800843
• LogD (pH = 7.4): 1.7220356
• Log P: 1.9867553
• 摩尔折射率: 125.1633 cm^3
• 极化性: 38.232464 Å^3
• 极化表面积: 125.72 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: 7
• 质子供体: 2
• Log P: 1.24
• LOG S: -3.13
• 极化表面积: 125.72 Å^2
• 可自由旋转的化学键: 5