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

• ChemBase编号: 727828
• 分子式: C18H25N5O2S
• 平均质量: 375.4884
• 单一同位素质量: 375.17289607
• SMILES: n1(c(nc(n1)CC1CCN(CC1)C)c1ccncc1)C1CS(=O)(=O)CC1
• Canonical SMILES: CN1CCC(CC1)Cc1nn(c(n1)c1ccncc1)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C18H25N5O2S/c1-22-9-4-14(5-10-22)12-17-20-18(15-2-7-19-8-3-15)23(21-17)16-6-11-26(24,25)13-16/h2-3,7-8,14,16H,4-6,9-13H2,1H3
• InChIKey: WFFAGPAGIFOGHH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.7608073
• LogD (pH = 7.4): -1.0656374
• Log P: 0.4644452
• 摩尔折射率: 122.557 cm^3
• 极化性: 40.053387 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: 0.33
• LOG S: -2.52
• 极化表面积: 80.98 Å^2
• 可自由旋转的化学键: 4