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

• ChemBase编号: 794331
• 分子式: C16H23N5O3S
• 平均质量: 365.45052
• 单一同位素质量: 365.15216062
• SMILES: n1c(nn(c1CCN(C1CS(=O)(=O)CC1)C)CCO)c1ccncc1
• Canonical SMILES: OCCn1nc(nc1CCN(C1CCS(=O)(=O)C1)C)c1ccncc1
• InChI: InChI=1S/C16H23N5O3S/c1-20(14-5-11-25(23,24)12-14)8-4-15-18-16(19-21(15)9-10-22)13-2-6-17-7-3-13/h2-3,6-7,14,22H,4-5,8-12H2,1H3
• InChIKey: YIUVDBWEFFRQFH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.387544
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.7847607
• LogD (pH = 7.4): -0.811263
• Log P: -0.76204973
• 摩尔折射率: 116.8021 cm^3
• 极化性: 37.673214 Å^3
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -1.01
• LOG S: -1.3
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 7