N-[1-(2,6-dimethylphenoxy)propan-2-yl]-1-[(2-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 515630
• 分子式: C21H23FN4O2
• 平均质量: 382.4313232
• 单一同位素质量: 382.18050422
• SMILES: c1(nnn(c1)Cc1c(F)cccc1)C(=O)NC(COc1c(cccc1C)C)C
• Canonical SMILES: CC(NC(=O)c1nnn(c1)Cc1ccccc1F)COc1c(C)cccc1C
• InChI: InChI=1S/C21H23FN4O2/c1-14-7-6-8-15(2)20(14)28-13-16(3)23-21(27)19-12-26(25-24-19)11-17-9-4-5-10-18(17)22/h4-10,12,16H,11,13H2,1-3H3,(H,23,27)
• InChIKey: CLAHAZUKZSBMOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,6-dimethylphenoxy)propan-2-yl]-1-[(2-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[1-(2,6-dimethylphenoxy)propan-2-yl]-1-[(2-fluorophenyl)methyl]-1,2,3-triazole-4-carboxamide
• 别名: N-[2-(2,6-dimethylphenoxy)-1-methylethyl]-1-(2-fluorobenzyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.807846
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.435039
• LogD (pH = 7.4): 4.4350243
• Log P: 4.435039
• 摩尔折射率: 116.8039 cm^3
• 极化性: 39.464714 Å^3
• 极化表面积: 69.04 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: 1
• Log P: 3.27
• LOG S: -4.78
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 7