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

• ChemBase编号: 467669
• 分子式: C21H21F3N4O4
• 平均质量: 450.4110496
• 单一同位素质量: 450.15148983
• SMILES: c1(nnn(c1)Cc1cc(C(F)(F)F)ccc1)C(=O)NCC(COc1cc(OC)ccc1)O
• Canonical SMILES: COc1cccc(c1)OCC(CNC(=O)c1nnn(c1)Cc1cccc(c1)C(F)(F)F)O
• InChI: InChI=1S/C21H21F3N4O4/c1-31-17-6-3-7-18(9-17)32-13-16(29)10-25-20(30)19-12-28(27-26-19)11-14-4-2-5-15(8-14)21(22,23)24/h2-9,12,16,29H,10-11,13H2,1H3,(H,25,30)
• InChIKey: BXKOXHHLBSKPNS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.686616
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.9387612
• LogD (pH = 7.4): 2.938742
• Log P: 2.9387617
• 摩尔折射率: 120.4857 cm^3
• 极化性: 40.608578 Å^3
• 极化表面积: 98.5 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 2.63
• LOG S: -5.79
• 极化表面积: 98.5 Å^2
• 可自由旋转的化学键: 8