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

• ChemBase编号: 639827
• 分子式: C11H15N5O2S
• 平均质量: 281.3341
• 单一同位素质量: 281.09464575
• SMILES: c1(nnn(c1)CC1CS(=O)(=O)CC1)c1n(ccn1)C
• Canonical SMILES: Cn1ccnc1c1nnn(c1)CC1CCS(=O)(=O)C1
• InChI: InChI=1S/C11H15N5O2S/c1-15-4-3-12-11(15)10-7-16(14-13-10)6-9-2-5-19(17,18)8-9/h3-4,7,9H,2,5-6,8H2,1H3
• InChIKey: XUXCBBOSHCZQNV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -0.79
• 极化表面积: 82.67 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 0
• Log P: -2.08

JChem

• 摩尔折射率: 91.8477 cm^3
• 极化性: 27.832827 Å^3
• 极化表面积: 82.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.63517684
• LogD (pH = 7.4): -0.56726456
• Log P: -0.5663112