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

• ChemBase编号: 353396
• 分子式: C16H17FN6O
• 平均质量: 328.3441832
• 单一同位素质量: 328.14478741
• SMILES: c1(nnn(c1)Cc1ccc(F)cc1)C(=O)NCCCn1cncc1
• Canonical SMILES: Fc1ccc(cc1)Cn1nnc(c1)C(=O)NCCCn1cncc1
• InChI: InChI=1S/C16H17FN6O/c17-14-4-2-13(3-5-14)10-23-11-15(20-21-23)16(24)19-6-1-8-22-9-7-18-12-22/h2-5,7,9,11-12H,1,6,8,10H2,(H,19,24)
• InChIKey: YRNUCMHATLTWLR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.722211
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.78162193
• LogD (pH = 7.4): 1.2457747
• Log P: 1.3144584
• 摩尔折射率: 98.5564 cm^3
• 极化性: 32.12343 Å^3
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.89
• LOG S: -4.56
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 7