1-[(2,6-difluorophenyl)methyl]-N-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 347485
• 分子式: C17H17F2N5O2
• 平均质量: 361.3459864
• 单一同位素质量: 361.13503125
• SMILES: c1(nnn(c1)Cc1c(F)cccc1F)C(=O)NCc1cc(no1)C(C)C
• Canonical SMILES: O=C(c1nnn(c1)Cc1c(F)cccc1F)NCc1onc(c1)C(C)C
• InChI: InChI=1S/C17H17F2N5O2/c1-10(2)15-6-11(26-22-15)7-20-17(25)16-9-24(23-21-16)8-12-13(18)4-3-5-14(12)19/h3-6,9-10H,7-8H2,1-2H3,(H,20,25)
• InChIKey: JCCHEAOYBKCKQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,6-difluorophenyl)methyl]-N-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(2,6-difluorophenyl)methyl]-N-[(3-isopropyl-1,2-oxazol-5-yl)methyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(2,6-difluorobenzyl)-N-[(3-isopropyl-5-isoxazolyl)methyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.404362
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8741827
• LogD (pH = 7.4): 2.8741474
• Log P: 2.8741856
• 摩尔折射率: 101.6919 cm^3
• 极化性: 32.865417 Å^3
• 极化表面积: 85.84 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: 6
• 质子供体: 1
• Log P: 1.92
• LOG S: -5.09
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 5