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

• ChemBase编号: 695956
• 分子式: C17H21ClN4O2
• 平均质量: 348.82724
• 单一同位素质量: 348.13530361
• SMILES: c1(nnn(c1)Cc1c(Cl)cccc1)C(=O)NC1CC(OCC1)(C)C
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1Cl)NC1CCOC(C1)(C)C
• InChI: InChI=1S/C17H21ClN4O2/c1-17(2)9-13(7-8-24-17)19-16(23)15-11-22(21-20-15)10-12-5-3-4-6-14(12)18/h3-6,11,13H,7-10H2,1-2H3,(H,19,23)
• InChIKey: FXJFDWMNVIRXEA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.831304
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.467252
• LogD (pH = 7.4): 2.467238
• Log P: 2.4672523
• 摩尔折射率: 103.8714 cm^3
• 极化性: 35.22819 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.87
• LOG S: -4.52
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 4