2-cyclopentyl-N-(2-{5-[(2,3-dihydroxypropyl)sulfanyl]-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl}ethyl)acetamide

• ChemBase编号: 369238
• 分子式: C20H27FN4O3S
• 平均质量: 422.5167832
• 单一同位素质量: 422.17878996
• SMILES: n1(c(nnc1CCNC(=O)CC1CCCC1)SCC(O)CO)c1ccc(cc1)F
• Canonical SMILES: OCC(CSc1nnc(n1c1ccc(cc1)F)CCNC(=O)CC1CCCC1)O
• InChI: InChI=1S/C20H27FN4O3S/c21-15-5-7-16(8-6-15)25-18(23-24-20(25)29-13-17(27)12-26)9-10-22-19(28)11-14-3-1-2-4-14/h5-8,14,17,26-27H,1-4,9-13H2,(H,22,28)
• InChIKey: BVRQEJYWRXICIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-N-(2-{5-[(2,3-dihydroxypropyl)sulfanyl]-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl}ethyl)acetamide
• IUPAC传统名: 2-cyclopentyl-N-(2-{5-[(2,3-dihydroxypropyl)sulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl}ethyl)acetamide
• 别名: 2-cyclopentyl-N-{2-[5-[(2,3-dihydroxypropyl)thio]-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.88827
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.7633077
• LogD (pH = 7.4): 1.7633342
• Log P: 1.7633346
• 摩尔折射率: 122.2491 cm^3
• 极化性: 43.12617 Å^3
• 极化表面积: 100.27 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 0.54
• LOG S: -5.12
• 极化表面积: 100.27 Å^2
• 可自由旋转的化学键: 10