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

• ChemBase编号: 695219
• 分子式: C16H18N6O2S
• 平均质量: 358.41812
• 单一同位素质量: 358.12119485
• SMILES: c1(n(nc(n1)c1ccncc1)C1CS(=O)(=O)CC1)Cn1c(ncc1)C
• Canonical SMILES: Cc1nccn1Cc1nc(nn1C1CCS(=O)(=O)C1)c1ccncc1
• InChI: InChI=1S/C16H18N6O2S/c1-12-18-7-8-21(12)10-15-19-16(13-2-5-17-6-3-13)20-22(15)14-4-9-25(23,24)11-14/h2-3,5-8,14H,4,9-11H2,1H3
• InChIKey: DFTWHIIRWHXTNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[(2-methyl-1H-imidazol-1-yl)methyl]-3-(pyridin-4-yl)-1H-1,2,4-triazol-1-yl}-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-{5-[(2-methylimidazol-1-yl)methyl]-3-(pyridin-4-yl)-1,2,4-triazol-1-yl}-1λ^6-thiolane-1,1-dione
• 别名: 4-{1-(1,1-dioxidotetrahydro-3-thienyl)-5-[(2-methyl-1H-imidazol-1-yl)methyl]-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): -1.2725211
• LogD (pH = 7.4): -0.40755144
• Log P: -0.17936125
• 摩尔折射率: 114.1725 cm^3
• 极化性: 36.413116 Å^3
• 极化表面积: 95.56 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: -0.75
• LOG S: -2.48
• 极化表面积: 95.56 Å^2
• 可自由旋转的化学键: 4