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

• ChemBase编号: 713243
• 分子式: C23H21FN4O2S
• 平均质量: 436.5018432
• 单一同位素质量: 436.13692515
• SMILES: n1(c(nnc1CCNC(=O)c1cocc1)SCc1c(C)cccc1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1c(CCNC(=O)c2ccoc2)nnc1SCc1ccccc1C
• InChI: InChI=1S/C23H21FN4O2S/c1-16-4-2-3-5-18(16)15-31-23-27-26-21(28(23)20-8-6-19(24)7-9-20)10-12-25-22(29)17-11-13-30-14-17/h2-9,11,13-14H,10,12,15H2,1H3,(H,25,29)
• InChIKey: NSDHQXLXNOFPST-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.037599
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.6144323
• LogD (pH = 7.4): 4.614458
• Log P: 4.6144586
• 摩尔折射率: 131.5017 cm^3
• 极化性: 45.444218 Å^3
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.12
• LOG S: -7.21
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 8