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

• ChemBase编号: 510631
• 分子式: C17H24N6O2S
• 平均质量: 376.47646
• 单一同位素质量: 376.16814504
• SMILES: c1(n(nc(n1)CC1CCN(CC1)C)C1CS(=O)(=O)CC1)c1nccnc1
• Canonical SMILES: CN1CCC(CC1)Cc1nn(c(n1)c1cnccn1)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C17H24N6O2S/c1-22-7-2-13(3-8-22)10-16-20-17(15-11-18-5-6-19-15)23(21-16)14-4-9-26(24,25)12-14/h5-6,11,13-14H,2-4,7-10,12H2,1H3
• InChIKey: SBPVTGMGDOHJFR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -3.5936353
• LogD (pH = 7.4): -1.9049759
• Log P: -0.3822088
• 摩尔折射率: 120.0281 cm^3
• 极化性: 39.193356 Å^3
• 极化表面积: 93.87 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: 7
• 质子供体: 0
• Log P: -0.08
• LOG S: -2.18
• 极化表面积: 93.87 Å^2
• 可自由旋转的化学键: 4