1-[(2-chlorophenyl)methyl]-N-(3-hydroxy-2,2-dimethylpropyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 407145
• 分子式: C15H19ClN4O2
• 平均质量: 322.78996
• 单一同位素质量: 322.11965355
• SMILES: c1(nnn(c1)Cc1c(Cl)cccc1)C(=O)NCC(CO)(C)C
• Canonical SMILES: OCC(CNC(=O)c1nnn(c1)Cc1ccccc1Cl)(C)C
• InChI: InChI=1S/C15H19ClN4O2/c1-15(2,10-21)9-17-14(22)13-8-20(19-18-13)7-11-5-3-4-6-12(11)16/h3-6,8,21H,7,9-10H2,1-2H3,(H,17,22)
• InChIKey: REXQDLNOFPFTSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-chlorophenyl)methyl]-N-(3-hydroxy-2,2-dimethylpropyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(2-chlorophenyl)methyl]-N-(3-hydroxy-2,2-dimethylpropyl)-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-chlorobenzyl)-N-(3-hydroxy-2,2-dimethylpropyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.714607
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1504471
• LogD (pH = 7.4): 2.1504288
• Log P: 2.1504474
• 摩尔折射率: 96.2559 cm^3
• 极化性: 32.210724 Å^3
• 极化表面积: 80.04 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: 2
• Log P: 1.76
• LOG S: -3.63
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 6