1-{2-[1-(3-fluorophenyl)-3-methyl-1H-1,2,4-triazol-5-yl]phenyl}-1,3-diazinane-2,4-dione

• ChemBase编号: 686610
• 分子式: C19H16FN5O2
• 平均质量: 365.3610432
• 单一同位素质量: 365.128803
• SMILES: c1(n(nc(n1)C)c1cc(F)ccc1)c1c(N2C(=O)NC(=O)CC2)cccc1
• Canonical SMILES: O=C1CCN(C(=O)N1)c1ccccc1c1nc(nn1c1cccc(c1)F)C
• InChI: InChI=1S/C19H16FN5O2/c1-12-21-18(25(23-12)14-6-4-5-13(20)11-14)15-7-2-3-8-16(15)24-10-9-17(26)22-19(24)27/h2-8,11H,9-10H2,1H3,(H,22,26,27)
• InChIKey: XKUPNEDELDOQJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[1-(3-fluorophenyl)-3-methyl-1H-1,2,4-triazol-5-yl]phenyl}-1,3-diazinane-2,4-dione
• IUPAC传统名: 1-{2-[2-(3-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]phenyl}-1,3-diazinane-2,4-dione
• 别名: 1-{2-[1-(3-fluorophenyl)-3-methyl-1H-1,2,4-triazol-5-yl]phenyl}dihydropyrimidine-2,4(1H,3H)-dione

理论计算性质

Provided by Chembridge

• LOG S: -3.0
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1
• Log P: 1.33

JChem

• 摩尔折射率: 107.898 cm^3
• 极化性: 37.2719 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 10.874275
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8511598
• LogD (pH = 7.4): 2.8510392
• Log P: 2.851184