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

• ChemBase编号: 772171
• 分子式: C20H19F3N4O
• 平均质量: 388.3862696
• 单一同位素质量: 388.15109591
• SMILES: c1(nnn(c1)CCc1ccccc1)C(=O)NCCc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(c1nnn(c1)CCc1ccccc1)NCCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H19F3N4O/c21-20(22,23)17-8-4-7-16(13-17)9-11-24-19(28)18-14-27(26-25-18)12-10-15-5-2-1-3-6-15/h1-8,13-14H,9-12H2,(H,24,28)
• InChIKey: XYZOTCIDQKATEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-phenylethyl)-N-{2-[3-(trifluoromethyl)phenyl]ethyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(2-phenylethyl)-N-{2-[3-(trifluoromethyl)phenyl]ethyl}-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-phenylethyl)-N-{2-[3-(trifluoromethyl)phenyl]ethyl}-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.727666
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.3845134
• LogD (pH = 7.4): 4.3844957
• Log P: 4.384514
• 摩尔折射率: 111.6304 cm^3
• 极化性: 36.551678 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.8
• LOG S: -7.07
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 7