1-[(2-fluorophenyl)methyl]-N-{[4-(morpholin-4-yl)phenyl]methyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 345766
• 分子式: C21H22FN5O2
• 平均质量: 395.4300832
• 单一同位素质量: 395.17575319
• SMILES: c1(nnn(c1)Cc1c(F)cccc1)C(=O)NCc1ccc(N2CCOCC2)cc1
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1F)NCc1ccc(cc1)N1CCOCC1
• InChI: InChI=1S/C21H22FN5O2/c22-19-4-2-1-3-17(19)14-27-15-20(24-25-27)21(28)23-13-16-5-7-18(8-6-16)26-9-11-29-12-10-26/h1-8,15H,9-14H2,(H,23,28)
• InChIKey: ZQRRJSOYVXKLGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluorophenyl)methyl]-N-{[4-(morpholin-4-yl)phenyl]methyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(2-fluorophenyl)methyl]-N-{[4-(morpholin-4-yl)phenyl]methyl}-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-fluorobenzyl)-N-[4-(4-morpholinyl)benzyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.75298
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9615624
• LogD (pH = 7.4): 2.961571
• Log P: 2.9615884
• 摩尔折射率: 119.8662 cm^3
• 极化性: 40.05922 Å^3
• 极化表面积: 72.28 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: 2.42
• LOG S: -5.1
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6