1-(2-aminoethyl)-N-{[5-fluoro-2-(trifluoromethyl)phenyl]methyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 594197
• 分子式: C13H13F4N5O
• 平均质量: 331.2688328
• 单一同位素质量: 331.10562294
• SMILES: c1(nnn(c1)CCN)C(=O)NCc1c(C(F)(F)F)ccc(c1)F
• Canonical SMILES: NCCn1nnc(c1)C(=O)NCc1cc(F)ccc1C(F)(F)F
• InChI: InChI=1S/C13H13F4N5O/c14-9-1-2-10(13(15,16)17)8(5-9)6-19-12(23)11-7-22(4-3-18)21-20-11/h1-2,5,7H,3-4,6,18H2,(H,19,23)
• InChIKey: BMYJJYVPUHYSCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-aminoethyl)-N-{[5-fluoro-2-(trifluoromethyl)phenyl]methyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(2-aminoethyl)-N-{[5-fluoro-2-(trifluoromethyl)phenyl]methyl}-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-aminoethyl)-N-[5-fluoro-2-(trifluoromethyl)benzyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.61545
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5715141
• LogD (pH = 7.4): -0.74330264
• Log P: 1.327479
• 摩尔折射率: 85.674 cm^3
• 极化性: 26.762436 Å^3
• 极化表面积: 85.83 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: 2
• Log P: 0.5
• LOG S: -2.04
• 极化表面积: 85.83 Å^2
• 可自由旋转的化学键: 6