1-{[1-(2,5-difluorophenyl)-3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]methyl}-1H-1,2,3,4-tetrazol-5-amine

• ChemBase编号: 694467
• 分子式: C14H16F2N8
• 平均质量: 334.3272464
• 单一同位素质量: 334.14659899
• SMILES: c1(n(nc(n1)CC(C)C)c1cc(ccc1F)F)Cn1c(nnn1)N
• Canonical SMILES: CC(Cc1nn(c(n1)Cn1nnnc1N)c1cc(F)ccc1F)C
• InChI: InChI=1S/C14H16F2N8/c1-8(2)5-12-18-13(7-23-14(17)19-21-22-23)24(20-12)11-6-9(15)3-4-10(11)16/h3-4,6,8H,5,7H2,1-2H3,(H2,17,19,22)
• InChIKey: UCDXOBAHJDCBMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(2,5-difluorophenyl)-3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]methyl}-1H-1,2,3,4-tetrazol-5-amine
• IUPAC传统名: 1-{[2-(2,5-difluorophenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl}-1,2,3,4-tetrazol-5-amine
• 别名: 1-{[1-(2,5-difluorophenyl)-3-isobutyl-1H-1,2,4-triazol-5-yl]methyl}-1H-tetrazol-5-amine

理论计算性质

JChem

• Acid pKa: 17.313847
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.6506617
• LogD (pH = 7.4): 2.6506994
• Log P: 2.6506999
• 摩尔折射率: 98.0174 cm^3
• 极化性: 30.860397 Å^3
• 极化表面积: 100.33 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: 1
• Log P: 2.72
• LOG S: -3.96
• 极化表面积: 100.33 Å^2
• 可自由旋转的化学键: 5