1-[(2,6-difluorophenyl)methyl]-N-[1-(4-fluorophenyl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 514885
• 分子式: C18H15F3N4O
• 平均质量: 360.3331096
• 单一同位素质量: 360.11979578
• SMILES: c1(nnn(c1)Cc1c(F)cccc1F)C(=O)NC(c1ccc(cc1)F)C
• Canonical SMILES: CC(c1ccc(cc1)F)NC(=O)c1nnn(c1)Cc1c(F)cccc1F
• InChI: InChI=1S/C18H15F3N4O/c1-11(12-5-7-13(19)8-6-12)22-18(26)17-10-25(24-23-17)9-14-15(20)3-2-4-16(14)21/h2-8,10-11H,9H2,1H3,(H,22,26)
• InChIKey: CTYPRMSIFISFRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,6-difluorophenyl)methyl]-N-[1-(4-fluorophenyl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(2,6-difluorophenyl)methyl]-N-[1-(4-fluorophenyl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(2,6-difluorobenzyl)-N-[1-(4-fluorophenyl)ethyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.817987
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7740235
• LogD (pH = 7.4): 3.774009
• Log P: 3.7740238
• 摩尔折射率: 101.2147 cm^3
• 极化性: 32.89499 Å^3
• 极化表面积: 59.81 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: 1
• Log P: 3.19
• LOG S: -5.59
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5