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

• ChemBase编号: 327543
• 分子式: C20H19FN6O
• 平均质量: 378.4028632
• 单一同位素质量: 378.16043748
• SMILES: c1(nnn(c1)Cc1ccc(F)cc1)C(=O)N(CCc1nc2c([nH]1)cccc2)C
• Canonical SMILES: Fc1ccc(cc1)Cn1nnc(c1)C(=O)N(CCc1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C20H19FN6O/c1-26(11-10-19-22-16-4-2-3-5-17(16)23-19)20(28)18-13-27(25-24-18)12-14-6-8-15(21)9-7-14/h2-9,13H,10-12H2,1H3,(H,22,23)
• InChIKey: FRCKMGPJBKIOON-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.805584
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6655307
• LogD (pH = 7.4): 2.8883142
• Log P: 2.8921583
• 摩尔折射率: 114.1967 cm^3
• 极化性: 39.54857 Å^3
• 极化表面积: 79.7 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: 1
• Log P: 1.59
• LOG S: -5.07
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 6