3-[(1-cyclohexyl-3-cyclopentyl-1H-1,2,4-triazol-5-yl)methyl]-2,3-dihydro-1λ6-thiophene-1,1-dione

• ChemBase编号: 832769
• 分子式: C18H27N3O2S
• 平均质量: 349.49088
• 单一同位素质量: 349.18239812
• SMILES: n1n(c(nc1C1CCCC1)CC1C=CS(=O)(=O)C1)C1CCCCC1
• Canonical SMILES: O=S1(=O)C=CC(C1)Cc1nc(nn1C1CCCCC1)C1CCCC1
• InChI: InChI=1S/C18H27N3O2S/c22-24(23)11-10-14(13-24)12-17-19-18(15-6-4-5-7-15)20-21(17)16-8-2-1-3-9-16/h10-11,14-16H,1-9,12-13H2
• InChIKey: POKACLCPPUBLRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-cyclohexyl-3-cyclopentyl-1H-1,2,4-triazol-5-yl)methyl]-2,3-dihydro-1λ^6-thiophene-1,1-dione
• IUPAC传统名: 3-[(2-cyclohexyl-5-cyclopentyl-1,2,4-triazol-3-yl)methyl]-2,3-dihydro-1λ^6-thiophene-1,1-dione
• 别名: 1-cyclohexyl-3-cyclopentyl-5-[(1,1-dioxido-2,3-dihydro-3-thienyl)methyl]-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 15.55194
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9196486
• LogD (pH = 7.4): 2.919701
• Log P: 2.9197018
• 摩尔折射率: 106.8388 cm^3
• 极化性: 37.316875 Å^3
• 极化表面积: 64.85 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: 4
• 质子供体: 0
• Log P: 2.59
• LOG S: -3.96
• 极化表面积: 64.85 Å^2
• 可自由旋转的化学键: 4