N-[2-(oxan-2-yl)ethyl]-1-{[3-(trifluoromethyl)phenyl]methyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 317106
• 分子式: C18H21F3N4O2
• 平均质量: 382.3801496
• 单一同位素质量: 382.16166059
• SMILES: c1(nnn(c1)Cc1cc(C(F)(F)F)ccc1)C(=O)NCCC1OCCCC1
• Canonical SMILES: O=C(c1nnn(c1)Cc1cccc(c1)C(F)(F)F)NCCC1CCCCO1
• InChI: InChI=1S/C18H21F3N4O2/c19-18(20,21)14-5-3-4-13(10-14)11-25-12-16(23-24-25)17(26)22-8-7-15-6-1-2-9-27-15/h3-5,10,12,15H,1-2,6-9,11H2,(H,22,26)
• InChIKey: IQFHSZAXLJQLNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(oxan-2-yl)ethyl]-1-{[3-(trifluoromethyl)phenyl]methyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[2-(oxan-2-yl)ethyl]-1-{[3-(trifluoromethyl)phenyl]methyl}-1,2,3-triazole-4-carboxamide
• 别名: N-[2-(tetrahydro-2H-pyran-2-yl)ethyl]-1-[3-(trifluoromethyl)benzyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.721719
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0058353
• LogD (pH = 7.4): 3.0058174
• Log P: 3.0058358
• 摩尔折射率: 105.2289 cm^3
• 极化性: 34.49951 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.68
• LOG S: -5.94
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 6