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

• ChemBase编号: 751394
• 分子式: C16H23N5O2S
• 平均质量: 349.45112
• 单一同位素质量: 349.157246
• SMILES: n1c(n(nc1c1ccncc1)CCC)CN(C1CS(=O)(=O)CC1)C
• Canonical SMILES: CCCn1nc(nc1CN(C1CCS(=O)(=O)C1)C)c1ccncc1
• InChI: InChI=1S/C16H23N5O2S/c1-3-9-21-15(11-20(2)14-6-10-24(22,23)12-14)18-16(19-21)13-4-7-17-8-5-13/h4-5,7-8,14H,3,6,9-12H2,1-2H3
• InChIKey: HBKPGDIISYQEHT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.47655037
• LogD (pH = 7.4): 0.58061
• Log P: 0.58210796
• 摩尔折射率: 115.083 cm^3
• 极化性: 37.10621 Å^3
• 极化表面积: 80.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.72
• LOG S: -1.35
• 极化表面积: 80.98 Å^2
• 可自由旋转的化学键: 6