3-{5-[(2-fluorophenyl)methyl]-3-(pyridin-2-yl)-1H-1,2,4-triazol-1-yl}-1λ6-thiolane-1,1-dione

• ChemBase编号: 399488
• 分子式: C18H17FN4O2S
• 平均质量: 372.4165832
• 单一同位素质量: 372.10562502
• SMILES: n1(nc(nc1Cc1c(F)cccc1)c1ncccc1)C1CS(=O)(=O)CC1
• Canonical SMILES: Fc1ccccc1Cc1nc(nn1C1CCS(=O)(=O)C1)c1ccccn1
• InChI: InChI=1S/C18H17FN4O2S/c19-15-6-2-1-5-13(15)11-17-21-18(16-7-3-4-9-20-16)22-23(17)14-8-10-26(24,25)12-14/h1-7,9,14H,8,10-12H2
• InChIKey: UNZXDNLNHOODRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[(2-fluorophenyl)methyl]-3-(pyridin-2-yl)-1H-1,2,4-triazol-1-yl}-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-{5-[(2-fluorophenyl)methyl]-3-(pyridin-2-yl)-1,2,4-triazol-1-yl}-1λ^6-thiolane-1,1-dione
• 别名: 2-[1-(1,1-dioxidotetrahydro-3-thienyl)-5-(2-fluorobenzyl)-1H-1,2,4-triazol-3-yl]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1889522
• LogD (pH = 7.4): 2.1889524
• Log P: 2.1889524
• 摩尔折射率: 116.9477 cm^3
• 极化性: 37.499237 Å^3
• 极化表面积: 77.74 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: 5
• 质子供体: 0
• Log P: 1.47
• LOG S: -3.17
• 极化表面积: 77.74 Å^2
• 可自由旋转的化学键: 4