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

• ChemBase编号: 751920
• 分子式: C16H15N5O2S2
• 平均质量: 373.4526
• 单一同位素质量: 373.06671675
• SMILES: c1(nn(c(n1)CC1C=CS(=O)(=O)C1)c1ncccc1)c1nc(sc1)C
• Canonical SMILES: Cc1scc(n1)c1nn(c(n1)CC1C=CS(=O)(=O)C1)c1ccccn1
• InChI: InChI=1S/C16H15N5O2S2/c1-11-18-13(9-24-11)16-19-15(8-12-5-7-25(22,23)10-12)21(20-16)14-4-2-3-6-17-14/h2-7,9,12H,8,10H2,1H3
• InChIKey: IKDVEYLIAWQGFJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.290836
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.734276
• LogD (pH = 7.4): 1.7343392
• Log P: 1.7343401
• 摩尔折射率: 106.9021 cm^3
• 极化性: 37.250263 Å^3
• 极化表面积: 90.63 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: 0.81
• LOG S: -2.61
• 极化表面积: 90.63 Å^2
• 可自由旋转的化学键: 4