3-{[1-(2,5-difluorophenyl)-3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]methyl}-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 864142
• 分子式: C19H16F2N6O
• 平均质量: 382.3667464
• 单一同位素质量: 382.1353656
• SMILES: n1(c(nc(n1)CCc1ccccc1)Cc1[nH]c(=O)[nH]n1)c1cc(ccc1F)F
• Canonical SMILES: Fc1ccc(c(c1)n1nc(nc1Cc1n[nH]c(=O)[nH]1)CCc1ccccc1)F
• InChI: InChI=1S/C19H16F2N6O/c20-13-7-8-14(21)15(10-13)27-18(11-17-23-19(28)25-24-17)22-16(26-27)9-6-12-4-2-1-3-5-12/h1-5,7-8,10H,6,9,11H2,(H2,23,24,25,28)
• InChIKey: OZZADXNPQLFOIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(2,5-difluorophenyl)-3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]methyl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-{[2-(2,5-difluorophenyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl}-2,4-dihydro-1,2,4-triazol-3-one
• 别名: 5-{[1-(2,5-difluorophenyl)-3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]methyl}-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 8.003851
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.719918
• LogD (pH = 7.4): 4.628721
• Log P: 4.721245
• 摩尔折射率: 99.2806 cm^3
• 极化性: 36.919014 Å^3
• 极化表面积: 84.2 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: 4
• 质子供体: 2
• Log P: 2.58
• LOG S: -4.19
• 极化表面积: 92.25 Å^2
• 可自由旋转的化学键: 6