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

• ChemBase编号: 613424
• 分子式: C18H27N5O2S
• 平均质量: 377.50428
• 单一同位素质量: 377.18854613
• SMILES: n1(nc(nc1CCn1c(ncc1)CC)C1CCCC1)C1CS(=O)(=O)CC1
• Canonical SMILES: CCc1nccn1CCc1nc(nn1C1CCS(=O)(=O)C1)C1CCCC1
• InChI: InChI=1S/C18H27N5O2S/c1-2-16-19-9-11-22(16)10-7-17-20-18(14-5-3-4-6-14)21-23(17)15-8-12-26(24,25)13-15/h9,11,14-15H,2-8,10,12-13H2,1H3
• InChIKey: CCEBUSJSVCNSAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-cyclopentyl-5-[2-(2-ethyl-1H-imidazol-1-yl)ethyl]-1H-1,2,4-triazol-1-yl}-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-{3-cyclopentyl-5-[2-(2-ethylimidazol-1-yl)ethyl]-1,2,4-triazol-1-yl}-1λ^6-thiolane-1,1-dione
• 别名: 3-cyclopentyl-1-(1,1-dioxidotetrahydro-3-thienyl)-5-[2-(2-ethyl-1H-imidazol-1-yl)ethyl]-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.5277034
• LogD (pH = 7.4): 1.4044259
• Log P: 1.606492
• 摩尔折射率: 111.4702 cm^3
• 极化性: 39.043842 Å^3
• 极化表面积: 82.67 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: 5
• 质子供体: 0
• Log P: 0.52
• LOG S: -2.4
• 极化表面积: 82.67 Å^2
• 可自由旋转的化学键: 6