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

• ChemBase编号: 501694
• 分子式: C23H21FN4O2S
• 平均质量: 436.5018432
• 单一同位素质量: 436.13692515
• SMILES: n1(c(nnc1SCc1c(F)cccc1)C(NC(=O)c1cocc1)Cc1ccccc1)C
• Canonical SMILES: Cn1c(nnc1C(NC(=O)c1cocc1)Cc1ccccc1)SCc1ccccc1F
• InChI: InChI=1S/C23H21FN4O2S/c1-28-21(26-27-23(28)31-15-18-9-5-6-10-19(18)24)20(13-16-7-3-2-4-8-16)25-22(29)17-11-12-30-14-17/h2-12,14,20H,13,15H2,1H3,(H,25,29)
• InChIKey: LJKUQJRHEYKKER-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.975045
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.431132
• LogD (pH = 7.4): 4.431156
• Log P: 4.4311566
• 摩尔折射率: 120.7771 cm^3
• 极化性: 44.77793 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: 2.76
• LOG S: -6.47
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 8