3-(4-{1-[(2,6-difluorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}piperazin-1-yl)-2,5-dimethylpyrazine

• ChemBase编号: 757204
• 分子式: C20H21F2N7O
• 平均质量: 413.4238464
• 单一同位素质量: 413.17756477
• SMILES: c1(nnn(c1)Cc1c(F)cccc1F)C(=O)N1CCN(c2nc(cnc2C)C)CC1
• Canonical SMILES: Cc1cnc(c(n1)N1CCN(CC1)C(=O)c1nnn(c1)Cc1c(F)cccc1F)C
• InChI: InChI=1S/C20H21F2N7O/c1-13-10-23-14(2)19(24-13)27-6-8-28(9-7-27)20(30)18-12-29(26-25-18)11-15-16(21)4-3-5-17(15)22/h3-5,10,12H,6-9,11H2,1-2H3
• InChIKey: IPKHOLQDUZASRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-{1-[(2,6-difluorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}piperazin-1-yl)-2,5-dimethylpyrazine
• IUPAC传统名: 3-(4-{1-[(2,6-difluorophenyl)methyl]-1,2,3-triazole-4-carbonyl}piperazin-1-yl)-2,5-dimethylpyrazine
• 别名: 3-(4-{[1-(2,6-difluorobenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}-1-piperazinyl)-2,5-dimethylpyrazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.8734779
• LogD (pH = 7.4): 1.8740355
• Log P: 1.8740426
• 摩尔折射率: 118.5949 cm^3
• 极化性: 39.052494 Å^3
• 极化表面积: 80.04 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: 6
• 质子供体: 0
• Log P: 1.07
• LOG S: -4.83
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 4