1-[(2-fluorophenyl)methyl]-N-methyl-N-[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 574700
• 分子式: C20H19FN6O
• 平均质量: 378.4028632
• 单一同位素质量: 378.16043748
• SMILES: c1(nnn(c1)Cc1c(F)cccc1)C(=O)N(Cc1nc2c([nH]1)ccc(c2)C)C
• Canonical SMILES: Cc1ccc2c(c1)nc([nH]2)CN(C(=O)c1nnn(c1)Cc1ccccc1F)C
• InChI: InChI=1S/C20H19FN6O/c1-13-7-8-16-17(9-13)23-19(22-16)12-26(2)20(28)18-11-27(25-24-18)10-14-5-3-4-6-15(14)21/h3-9,11H,10,12H2,1-2H3,(H,22,23)
• InChIKey: JCNSEADKGGSNFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluorophenyl)methyl]-N-methyl-N-[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(2-fluorophenyl)methyl]-N-methyl-N-[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-fluorobenzyl)-N-methyl-N-[(5-methyl-1H-benzimidazol-2-yl)methyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.739434
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.896684
• LogD (pH = 7.4): 3.1636567
• Log P: 3.168567
• 摩尔折射率: 114.5385 cm^3
• 极化性: 39.471394 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.51
• LOG S: -3.25
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5