4-(1H-1,2,3,4-tetrazol-5-yloxy)-N-[(2,3,5-trifluorophenyl)methyl]aniline

• ChemBase编号: 443521
• 分子式: C14H10F3N5O
• 平均质量: 321.2573096
• 单一同位素质量: 321.08374463
• SMILES: n1c([nH]nn1)Oc1ccc(NCc2c(c(cc(c2)F)F)F)cc1
• Canonical SMILES: Fc1cc(CNc2ccc(cc2)Oc2[nH]nnn2)c(c(c1)F)F
• InChI: InChI=1S/C14H10F3N5O/c15-9-5-8(13(17)12(16)6-9)7-18-10-1-3-11(4-2-10)23-14-19-21-22-20-14/h1-6,18H,7H2,(H,19,20,21,22)
• InChIKey: PJHVLHMZLZHPHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-1,2,3,4-tetrazol-5-yloxy)-N-[(2,3,5-trifluorophenyl)methyl]aniline
• IUPAC传统名: 4-(1H-1,2,3,4-tetrazol-5-yloxy)-N-[(2,3,5-trifluorophenyl)methyl]aniline
• 别名: 4-(1H-tetrazol-5-yloxy)-N-(2,3,5-trifluorobenzyl)aniline

理论计算性质

JChem

• Acid pKa: 1.547805
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4703809
• LogD (pH = 7.4): 1.427781
• Log P: 1.9503254
• 摩尔折射率: 79.4883 cm^3
• 极化性: 27.567438 Å^3
• 极化表面积: 75.72 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: 4
• 质子供体: 2
• Log P: 2.3
• LOG S: -3.51
• 极化表面积: 75.72 Å^2
• 可自由旋转的化学键: 5