3-{5-[6-(3-fluorophenyl)pyridin-3-yl]-3-methyl-1H-1,2,4-triazol-1-yl}-1λ6-thiolane-1,1-dione

• ChemBase编号: 663611
• 分子式: C18H17FN4O2S
• 平均质量: 372.4165832
• 单一同位素质量: 372.10562502
• SMILES: n1(c(nc(n1)C)c1cnc(c2cc(F)ccc2)cc1)C1CS(=O)(=O)CC1
• Canonical SMILES: Fc1cccc(c1)c1ccc(cn1)c1nc(nn1C1CCS(=O)(=O)C1)C
• InChI: InChI=1S/C18H17FN4O2S/c1-12-21-18(23(22-12)16-7-8-26(24,25)11-16)14-5-6-17(20-10-14)13-3-2-4-15(19)9-13/h2-6,9-10,16H,7-8,11H2,1H3
• InChIKey: QCTVZDPWHBVRSI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.037609
• LogD (pH = 7.4): 2.039762
• Log P: 2.0397894
• 摩尔折射率: 117.2362 cm^3
• 极化性: 38.806458 Å^3
• 极化表面积: 77.74 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: 5
• 质子供体: 0
• Log P: 1.46
• LOG S: -3.16
• 极化表面积: 77.74 Å^2
• 可自由旋转的化学键: 3