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

• ChemBase编号: 843702
• 分子式: C22H23FN4OS
• 平均质量: 410.5076232
• 单一同位素质量: 410.1576606
• SMILES: n1(c(nnc1CCNC(=O)C1CC1)SCc1c(C)cccc1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1c(CCNC(=O)C2CC2)nnc1SCc1ccccc1C
• InChI: InChI=1S/C22H23FN4OS/c1-15-4-2-3-5-17(15)14-29-22-26-25-20(12-13-24-21(28)16-6-7-16)27(22)19-10-8-18(23)9-11-19/h2-5,8-11,16H,6-7,12-14H2,1H3,(H,24,28)
• InChIKey: HJEKBAZZSQFFHJ-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}cyclopropanecarboxamide
• IUPAC传统名: N-{2-[4-(4-fluorophenyl)-5-{[(2-methylphenyl)methyl]sulfanyl}-1,2,4-triazol-3-yl]ethyl}cyclopropanecarboxamide
• 别名: N-(2-{4-(4-fluorophenyl)-5-[(2-methylbenzyl)thio]-4H-1,2,4-triazol-3-yl}ethyl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.67325
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.3998084
• LogD (pH = 7.4): 4.399834
• Log P: 4.3998346
• 摩尔折射率: 125.717 cm^3
• 极化性: 43.982735 Å^3
• 极化表面积: 59.81 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: 4
• 质子供体: 1
• Log P: 2.36
• LOG S: -6.7
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 8