N-cyclooctyl-1-[(2-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 361073
• 分子式: C18H23FN4O
• 平均质量: 330.3998232
• 单一同位素质量: 330.1855896
• SMILES: c1(nnn(c1)Cc1c(F)cccc1)C(=O)NC1CCCCCCC1
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1F)NC1CCCCCCC1
• InChI: InChI=1S/C18H23FN4O/c19-16-11-7-6-8-14(16)12-23-13-17(21-22-23)18(24)20-15-9-4-2-1-3-5-10-15/h6-8,11,13,15H,1-5,9-10,12H2,(H,20,24)
• InChIKey: PEWKPKAKQPYCFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclooctyl-1-[(2-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-cyclooctyl-1-[(2-fluorophenyl)methyl]-1,2,3-triazole-4-carboxamide
• 别名: N-cyclooctyl-1-(2-fluorobenzyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.833664
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.0359793
• LogD (pH = 7.4): 4.0359654
• Log P: 4.0359797
• 摩尔折射率: 101.9667 cm^3
• 极化性: 34.144337 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.78
• LOG S: -5.02
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4