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

• ChemBase编号: 766493
• 分子式: C28H25FN6OS
• 平均质量: 512.6011032
• 单一同位素质量: 512.17945867
• SMILES: n1(c(nnc1CCNC(=O)c1c(n2nccc2)cccc1)SCc1c(C)cccc1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1c(CCNC(=O)c2ccccc2n2cccn2)nnc1SCc1ccccc1C
• InChI: InChI=1S/C28H25FN6OS/c1-20-7-2-3-8-21(20)19-37-28-33-32-26(35(28)23-13-11-22(29)12-14-23)15-17-30-27(36)24-9-4-5-10-25(24)34-18-6-16-31-34/h2-14,16,18H,15,17,19H2,1H3,(H,30,36)
• InChIKey: VFQFQGRGQQNDDG-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}-2-(1H-pyrazol-1-yl)benzamide
• IUPAC传统名: N-{2-[4-(4-fluorophenyl)-5-{[(2-methylphenyl)methyl]sulfanyl}-1,2,4-triazol-3-yl]ethyl}-2-(pyrazol-1-yl)benzamide
• 别名: N-(2-{4-(4-fluorophenyl)-5-[(2-methylbenzyl)thio]-4H-1,2,4-triazol-3-yl}ethyl)-2-(1H-pyrazol-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 15.124437
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.559949
• LogD (pH = 7.4): 5.5600305
• Log P: 5.5600314
• 摩尔折射率: 157.35 cm^3
• 极化性: 55.64404 Å^3
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.52
• LOG S: -9.26
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 9