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

• ChemBase编号: 544840
• 分子式: C23H25FN4OS
• 平均质量: 424.5342032
• 单一同位素质量: 424.17331066
• SMILES: n1(c(nnc1CCNC(=O)C1CCC1)SCc1c(C)cccc1)c1ccc(cc1)F
• Canonical SMILES: O=C(C1CCC1)NCCc1nnc(n1c1ccc(cc1)F)SCc1ccccc1C
• InChI: InChI=1S/C23H25FN4OS/c1-16-5-2-3-6-18(16)15-30-23-27-26-21(13-14-25-22(29)17-7-4-8-17)28(23)20-11-9-19(24)10-12-20/h2-3,5-6,9-12,17H,4,7-8,13-15H2,1H3,(H,25,29)
• InChIKey: VCNXILKFEFXBRV-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}cyclobutanecarboxamide
• IUPAC传统名: N-{2-[4-(4-fluorophenyl)-5-{[(2-methylphenyl)methyl]sulfanyl}-1,2,4-triazol-3-yl]ethyl}cyclobutanecarboxamide
• 别名: N-(2-{4-(4-fluorophenyl)-5-[(2-methylbenzyl)thio]-4H-1,2,4-triazol-3-yl}ethyl)cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.734765
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.844377
• LogD (pH = 7.4): 4.8444033
• Log P: 4.8444033
• 摩尔折射率: 130.318 cm^3
• 极化性: 45.823174 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: 2.92
• LOG S: -7.05
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 8