1-[(2,6-difluorophenyl)methyl]-4-{4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}-1H-1,2,3-triazole

• ChemBase编号: 505485
• 分子式: C17H14F2N4OS
• 平均质量: 360.3810664
• 单一同位素质量: 360.08563853
• SMILES: c1(nnn(c1)Cc1c(F)cccc1F)C(=O)N1Cc2c(scc2)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)ccs2)c1nnn(c1)Cc1c(F)cccc1F
• InChI: InChI=1S/C17H14F2N4OS/c18-13-2-1-3-14(19)12(13)9-23-10-15(20-21-23)17(24)22-6-4-16-11(8-22)5-7-25-16/h1-3,5,7,10H,4,6,8-9H2
• InChIKey: WZROULZGVZGDQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,6-difluorophenyl)methyl]-4-{4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}-1H-1,2,3-triazole
• IUPAC传统名: 1-[(2,6-difluorophenyl)methyl]-4-{4H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}-1,2,3-triazole
• 别名: 5-{[1-(2,6-difluorobenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}-4,5,6,7-tetrahydrothieno[3,2-c]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3911927
• LogD (pH = 7.4): 3.3911927
• Log P: 3.3911927
• 摩尔折射率: 101.7861 cm^3
• 极化性: 32.99892 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.56
• LOG S: -4.48
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3