1-{1-[(2,6-difluorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}-4-phenylazepane

• ChemBase编号: 542145
• 分子式: C22H22F2N4O
• 平均质量: 396.4330864
• 单一同位素质量: 396.17616778
• SMILES: c1(nnn(c1)Cc1c(F)cccc1F)C(=O)N1CCC(c2ccccc2)CCC1
• Canonical SMILES: O=C(c1nnn(c1)Cc1c(F)cccc1F)N1CCCC(CC1)c1ccccc1
• InChI: InChI=1S/C22H22F2N4O/c23-19-9-4-10-20(24)18(19)14-28-15-21(25-26-28)22(29)27-12-5-8-17(11-13-27)16-6-2-1-3-7-16/h1-4,6-7,9-10,15,17H,5,8,11-14H2
• InChIKey: JDYLBACJHBJSKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(2,6-difluorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}-4-phenylazepane
• IUPAC传统名: 1-{1-[(2,6-difluorophenyl)methyl]-1,2,3-triazole-4-carbonyl}-4-phenylazepane
• 别名: 1-{[1-(2,6-difluorobenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}-4-phenylazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.4297075
• LogD (pH = 7.4): 4.4297075
• Log P: 4.4297075
• 摩尔折射率: 118.2502 cm^3
• 极化性: 39.734276 Å^3
• 极化表面积: 51.02 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: 4
• 质子供体: 0
• Log P: 3.61
• LOG S: -5.31
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4