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

• ChemBase编号: 637664
• 分子式: C23H27FN4O3S
• 平均质量: 458.5488832
• 单一同位素质量: 458.17878996
• SMILES: n1(c(nnc1CCNC(=O)CCc1ccc(cc1)C)SCC(O)CO)c1ccc(cc1)F
• Canonical SMILES: OCC(CSc1nnc(n1c1ccc(cc1)F)CCNC(=O)CCc1ccc(cc1)C)O
• InChI: InChI=1S/C23H27FN4O3S/c1-16-2-4-17(5-3-16)6-11-22(31)25-13-12-21-26-27-23(32-15-20(30)14-29)28(21)19-9-7-18(24)8-10-19/h2-5,7-10,20,29-30H,6,11-15H2,1H3,(H,25,31)
• InChIKey: AYZNZOOOXLYSDQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.895625
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.6981027
• LogD (pH = 7.4): 2.698129
• Log P: 2.6981294
• 摩尔折射率: 135.4369 cm^3
• 极化性: 47.815636 Å^3
• 极化表面积: 100.27 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 1.04
• LOG S: -5.86
• 极化表面积: 100.27 Å^2
• 可自由旋转的化学键: 11