4-{3-cyclopentyl-1-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-5-yl}-1λ6-thiane-1,1-dione

• ChemBase编号: 494692
• 分子式: C19H24FN3O2S
• 平均质量: 377.4761632
• 单一同位素质量: 377.15732624
• SMILES: n1c(n(nc1C1CCCC1)Cc1ccc(F)cc1)C1CCS(=O)(=O)CC1
• Canonical SMILES: Fc1ccc(cc1)Cn1nc(nc1C1CCS(=O)(=O)CC1)C1CCCC1
• InChI: InChI=1S/C19H24FN3O2S/c20-17-7-5-14(6-8-17)13-23-19(16-9-11-26(24,25)12-10-16)21-18(22-23)15-3-1-2-4-15/h5-8,15-16H,1-4,9-13H2
• InChIKey: HRMUMHUGJDEZEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-cyclopentyl-1-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-5-yl}-1λ^6-thiane-1,1-dione
• IUPAC传统名: 4-{5-cyclopentyl-2-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl}-1λ^6-thiane-1,1-dione
• 别名: 3-cyclopentyl-5-(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)-1-(4-fluorobenzyl)-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.130699
• LogD (pH = 7.4): 3.1307433
• Log P: 3.1307437
• 摩尔折射率: 110.736 cm^3
• 极化性: 38.3607 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: 2.19
• LOG S: -3.82
• 极化表面积: 64.85 Å^2
• 可自由旋转的化学键: 4