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

• ChemBase编号: 848075
• 分子式: C16H15FN6O
• 平均质量: 326.3283032
• 单一同位素质量: 326.12913735
• SMILES: c1(nnn(c1)Cc1ccc(F)cc1)C(=O)NCCc1nccnc1
• Canonical SMILES: Fc1ccc(cc1)Cn1nnc(c1)C(=O)NCCc1cnccn1
• InChI: InChI=1S/C16H15FN6O/c17-13-3-1-12(2-4-13)10-23-11-15(21-22-23)16(24)20-6-5-14-9-18-7-8-19-14/h1-4,7-9,11H,5-6,10H2,(H,20,24)
• InChIKey: FATPCWUTHZSIDR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.717901
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9551799
• LogD (pH = 7.4): 0.9551661
• Log P: 0.95518464
• 摩尔折射率: 96.2265 cm^3
• 极化性: 31.676487 Å^3
• 极化表面积: 85.59 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: 6
• 质子供体: 1
• Log P: 0.27
• LOG S: -4.26
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 6