1-[(4-fluorophenyl)methyl]-N-[(1R)-2-hydroxy-1-phenylethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 634032
• 分子式: C18H17FN4O2
• 平均质量: 340.3515832
• 单一同位素质量: 340.13355402
• SMILES: c1(nnn(c1)Cc1ccc(F)cc1)C(=O)N[C@H](c1ccccc1)CO
• Canonical SMILES: OC[C@@H](c1ccccc1)NC(=O)c1nnn(c1)Cc1ccc(cc1)F
• InChI: InChI=1S/C18H17FN4O2/c19-15-8-6-13(7-9-15)10-23-11-16(21-22-23)18(25)20-17(12-24)14-4-2-1-3-5-14/h1-9,11,17,24H,10,12H2,(H,20,25)/t17-/m0/s1
• InChIKey: DFSJVILDPCMFJS-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-fluorophenyl)methyl]-N-[(1R)-2-hydroxy-1-phenylethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(4-fluorophenyl)methyl]-N-[(1R)-2-hydroxy-1-phenylethyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(4-fluorobenzyl)-N-[(1R)-2-hydroxy-1-phenylethyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.780005
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4417095
• LogD (pH = 7.4): 2.441694
• Log P: 2.44171
• 摩尔折射率: 102.3256 cm^3
• 极化性: 34.05024 Å^3
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.65
• LOG S: -3.09
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 6