1-[(4-fluorophenyl)methyl]-N-{2-[(3-methylpyridin-4-yl)amino]ethyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 854121
• 分子式: C18H19FN6O
• 平均质量: 354.3814632
• 单一同位素质量: 354.16043748
• SMILES: c1(nnn(c1)Cc1ccc(F)cc1)C(=O)NCCNc1c(cncc1)C
• Canonical SMILES: Fc1ccc(cc1)Cn1nnc(c1)C(=O)NCCNc1ccncc1C
• InChI: InChI=1S/C18H19FN6O/c1-13-10-20-7-6-16(13)21-8-9-22-18(26)17-12-25(24-23-17)11-14-2-4-15(19)5-3-14/h2-7,10,12H,8-9,11H2,1H3,(H,20,21)(H,22,26)
• InChIKey: JGCFGWDTTQQVCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-fluorophenyl)methyl]-N-{2-[(3-methylpyridin-4-yl)amino]ethyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(4-fluorophenyl)methyl]-N-{2-[(3-methylpyridin-4-yl)amino]ethyl}-1,2,3-triazole-4-carboxamide
• 别名: 1-(4-fluorobenzyl)-N-{2-[(3-methyl-4-pyridinyl)amino]ethyl}-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.707673
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.9332362
• LogD (pH = 7.4): 0.9855953
• Log P: 1.9178197
• 摩尔折射率: 108.9176 cm^3
• 极化性: 35.44488 Å^3
• 极化表面积: 84.73 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: 4
• 质子供体: 2
• Log P: 1.41
• LOG S: -2.99
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 7