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

• ChemBase编号: 679299
• 分子式: C18H17F3N4OS
• 平均质量: 394.4139896
• 单一同位素质量: 394.10751684
• SMILES: c1(nnn(c1)Cc1cc(C(F)(F)F)ccc1)C(=O)NC(c1sccc1)CC
• Canonical SMILES: CCC(c1cccs1)NC(=O)c1nnn(c1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H17F3N4OS/c1-2-14(16-7-4-8-27-16)22-17(26)15-11-25(24-23-15)10-12-5-3-6-13(9-12)18(19,20)21/h3-9,11,14H,2,10H2,1H3,(H,22,26)
• InChIKey: TYHWJXWOINGCRX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.675688
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.6591697
• LogD (pH = 7.4): 4.6591496
• Log P: 4.65917
• 摩尔折射率: 107.9531 cm^3
• 极化性: 35.399246 Å^3
• 极化表面积: 59.81 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: 4
• 质子供体: 1
• Log P: 3.82
• LOG S: -6.3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5