N-cyclopropyl-2-{4-[2-(trifluoromethoxy)phenyl]-1H-1,2,3-triazol-1-yl}acetamide

• ChemBase编号: 663535
• 分子式: C14H13F3N4O2
• 平均质量: 326.2738296
• 单一同位素质量: 326.09906034
• SMILES: c1(nnn(c1)CC(=O)NC1CC1)c1c(OC(F)(F)F)cccc1
• Canonical SMILES: O=C(Cn1nnc(c1)c1ccccc1OC(F)(F)F)NC1CC1
• InChI: InChI=1S/C14H13F3N4O2/c15-14(16,17)23-12-4-2-1-3-10(12)11-7-21(20-19-11)8-13(22)18-9-5-6-9/h1-4,7,9H,5-6,8H2,(H,18,22)
• InChIKey: RGGZCVZJDXCUPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-{4-[2-(trifluoromethoxy)phenyl]-1H-1,2,3-triazol-1-yl}acetamide
• IUPAC传统名: N-cyclopropyl-2-{4-[2-(trifluoromethoxy)phenyl]-1,2,3-triazol-1-yl}acetamide
• 别名: N-cyclopropyl-2-{4-[2-(trifluoromethoxy)phenyl]-1H-1,2,3-triazol-1-yl}acetamide

理论计算性质

JChem

• Acid pKa: 13.360126
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.844698
• LogD (pH = 7.4): 2.8446982
• Log P: 2.8446987
• 摩尔折射率: 81.1676 cm^3
• 极化性: 28.76018 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.31
• LOG S: -2.7
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 5