1-[(2,6-difluorophenyl)methyl]-N-(1-methoxybutan-2-yl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 697793
• 分子式: C15H18F2N4O2
• 平均质量: 324.3258264
• 单一同位素质量: 324.13978228
• SMILES: c1(nnn(c1)Cc1c(F)cccc1F)C(=O)NC(COC)CC
• Canonical SMILES: COCC(NC(=O)c1nnn(c1)Cc1c(F)cccc1F)CC
• InChI: InChI=1S/C15H18F2N4O2/c1-3-10(9-23-2)18-15(22)14-8-21(20-19-14)7-11-12(16)5-4-6-13(11)17/h4-6,8,10H,3,7,9H2,1-2H3,(H,18,22)
• InChIKey: PXRYUEPMYLESMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,6-difluorophenyl)methyl]-N-(1-methoxybutan-2-yl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(2,6-difluorophenyl)methyl]-N-(1-methoxybutan-2-yl)-1,2,3-triazole-4-carboxamide
• 别名: 1-(2,6-difluorobenzyl)-N-[1-(methoxymethyl)propyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.804567
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3823953
• LogD (pH = 7.4): 2.3823805
• Log P: 2.3823955
• 摩尔折射率: 91.9532 cm^3
• 极化性: 29.869022 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: 5
• 质子供体: 1
• Log P: 1.67
• LOG S: -3.53
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 5