1-(3-phenylpropyl)-N-{[3-(trifluoromethoxy)phenyl]methyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 440873
• 分子式: C20H19F3N4O2
• 平均质量: 404.3856696
• 单一同位素质量: 404.14601053
• SMILES: c1(nnn(c1)CCCc1ccccc1)C(=O)NCc1cc(OC(F)(F)F)ccc1
• Canonical SMILES: O=C(c1nnn(c1)CCCc1ccccc1)NCc1cccc(c1)OC(F)(F)F
• InChI: InChI=1S/C20H19F3N4O2/c21-20(22,23)29-17-10-4-8-16(12-17)13-24-19(28)18-14-27(26-25-18)11-5-9-15-6-2-1-3-7-15/h1-4,6-8,10,12,14H,5,9,11,13H2,(H,24,28)
• InChIKey: AFKBUFTUXCHJQQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.683037
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.093684
• LogD (pH = 7.4): 5.093664
• Log P: 5.093684
• 摩尔折射率: 108.573 cm^3
• 极化性: 37.304287 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.19
• LOG S: -6.66
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 8