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

• ChemBase编号: 617914
• 分子式: C18H25N5O2S
• 平均质量: 375.4884
• 单一同位素质量: 375.17289607
• SMILES: n1n(c(nc1c1ccncc1)CC1CS(=O)(=O)CC1)C1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)n1nc(nc1CC1CCS(=O)(=O)C1)c1ccncc1
• InChI: InChI=1S/C18H25N5O2S/c1-22-9-4-16(5-10-22)23-17(12-14-6-11-26(24,25)13-14)20-18(21-23)15-2-7-19-8-3-15/h2-3,7-8,14,16H,4-6,9-13H2,1H3
• InChIKey: HCUDBAVVRXHUPK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.7560446
• LogD (pH = 7.4): -0.1358918
• Log P: 0.1902313
• 摩尔折射率: 123.2838 cm^3
• 极化性: 40.05988 Å^3
• 极化表面积: 80.98 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: 0.2
• LOG S: -2.41
• 极化表面积: 80.98 Å^2
• 可自由旋转的化学键: 4