1-{1-[(2-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}azocane

• ChemBase编号: 789991
• 分子式: C17H21FN4O
• 平均质量: 316.3732432
• 单一同位素质量: 316.16993953
• SMILES: c1(nnn(c1)Cc1c(F)cccc1)C(=O)N1CCCCCCC1
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1F)N1CCCCCCC1
• InChI: InChI=1S/C17H21FN4O/c18-15-9-5-4-8-14(15)12-22-13-16(19-20-22)17(23)21-10-6-2-1-3-7-11-21/h4-5,8-9,13H,1-3,6-7,10-12H2
• InChIKey: NMZKMUYJZFBIJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(2-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}azocane
• IUPAC传统名: 1-{1-[(2-fluorophenyl)methyl]-1,2,3-triazole-4-carbonyl}azocane
• 别名: 1-{[1-(2-fluorobenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}azocane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3107512
• LogD (pH = 7.4): 3.3107512
• Log P: 3.3107512
• 摩尔折射率: 97.9912 cm^3
• 极化性: 32.310635 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.61
• LOG S: -3.32
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3