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

• ChemBase编号: 632241
• 分子式: C17H22FN5O2
• 平均质量: 347.3872832
• 单一同位素质量: 347.17575319
• SMILES: c1(nnn(c1)CCNC(=O)C(C)(C)C)C(=O)NCc1c(F)cccc1
• Canonical SMILES: O=C(C(C)(C)C)NCCn1nnc(c1)C(=O)NCc1ccccc1F
• InChI: InChI=1S/C17H22FN5O2/c1-17(2,3)16(25)19-8-9-23-11-14(21-22-23)15(24)20-10-12-6-4-5-7-13(12)18/h4-7,11H,8-10H2,1-3H3,(H,19,25)(H,20,24)
• InChIKey: RCDWZPFGXABTIL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.607061
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1689706
• LogD (pH = 7.4): 2.1689472
• Log P: 2.168971
• 摩尔折射率: 102.8465 cm^3
• 极化性: 34.374588 Å^3
• 极化表面积: 88.91 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: 5
• 质子供体: 2
• Log P: 1.39
• LOG S: -4.3
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 7