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

• ChemBase编号: 721941
• 分子式: C15H16FN7O
• 平均质量: 329.3322432
• 单一同位素质量: 329.14003639
• SMILES: c1(nnn(c1)Cc1c(F)cccc1)C(=O)NC(Cn1ncnc1)C
• Canonical SMILES: CC(NC(=O)c1nnn(c1)Cc1ccccc1F)Cn1cncn1
• InChI: InChI=1S/C15H16FN7O/c1-11(6-23-10-17-9-18-23)19-15(24)14-8-22(21-20-14)7-12-4-2-3-5-13(12)16/h2-5,8-11H,6-7H2,1H3,(H,19,24)
• InChIKey: QKCQTTCOFYANKH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.816277
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3069698
• LogD (pH = 7.4): 1.3071903
• Log P: 1.3072081
• 摩尔折射率: 108.3358 cm^3
• 极化性: 31.286236 Å^3
• 极化表面积: 90.52 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: 7
• 质子供体: 1
• Log P: 0.79
• LOG S: -3.43
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 6