1-[(4-fluorophenyl)methyl]-N-[2-hydroxy-2-(pyridin-3-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 363144
• 分子式: C17H16FN5O2
• 平均质量: 341.3396432
• 单一同位素质量: 341.128803
• SMILES: c1(nnn(c1)Cc1ccc(F)cc1)C(=O)NCC(c1cnccc1)O
• Canonical SMILES: Fc1ccc(cc1)Cn1nnc(c1)C(=O)NCC(c1cccnc1)O
• InChI: InChI=1S/C17H16FN5O2/c18-14-5-3-12(4-6-14)10-23-11-15(21-22-23)17(25)20-9-16(24)13-2-1-7-19-8-13/h1-8,11,16,24H,9-10H2,(H,20,25)
• InChIKey: LZKLVDYGULLCGN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.68208
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1676202
• LogD (pH = 7.4): 1.2232474
• Log P: 1.2240375
• 摩尔折射率: 100.1687 cm^3
• 极化性: 33.189053 Å^3
• 极化表面积: 92.93 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: 5
• 质子供体: 2
• Log P: -0.24
• LOG S: -1.49
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 6