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

• ChemBase编号: 368138
• 分子式: C15H17ClN4O3
• 平均质量: 336.77348
• 单一同位素质量: 336.0989181
• SMILES: c1(nnn(c1)Cc1c(Cl)cccc1)C(=O)NCC1OCCOC1
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1Cl)NCC1COCCO1
• InChI: InChI=1S/C15H17ClN4O3/c16-13-4-2-1-3-11(13)8-20-9-14(18-19-20)15(21)17-7-12-10-22-5-6-23-12/h1-4,9,12H,5-8,10H2,(H,17,21)
• InChIKey: PMJNABNICQBEKE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.688213
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6032052
• LogD (pH = 7.4): 1.6031858
• Log P: 1.6032057
• 摩尔折射率: 96.1271 cm^3
• 极化性: 32.30444 Å^3
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.92
• LOG S: -3.2
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 5