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

• ChemBase编号: 677178
• 分子式: C28H25FN6OS
• 平均质量: 512.6011032
• 单一同位素质量: 512.17945867
• SMILES: n1(c(nnc1CCNC(=O)c1ccc(n2nccc2)cc1)SCc1c(C)cccc1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1c(CCNC(=O)c2ccc(cc2)n2cccn2)nnc1SCc1ccccc1C
• InChI: InChI=1S/C28H25FN6OS/c1-20-5-2-3-6-22(20)19-37-28-33-32-26(35(28)25-13-9-23(29)10-14-25)15-17-30-27(36)21-7-11-24(12-8-21)34-18-4-16-31-34/h2-14,16,18H,15,17,19H2,1H3,(H,30,36)
• InChIKey: OOHKGJAXSFAADY-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}-4-(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}-4-(pyrazol-1-yl)benzamide
• 别名: N-(2-{4-(4-fluorophenyl)-5-[(2-methylbenzyl)thio]-4H-1,2,4-triazol-3-yl}ethyl)-4-(1H-pyrazol-1-yl)benzamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 9
• 质子受体: 6
• 质子供体: 1
• Log P: 4.52
• LOG S: -9.45
• 极化表面积: 77.63 Å^2

JChem

• 里宾斯基五规则: false
• Acid pKa: 15.384261
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.559948
• LogD (pH = 7.4): 5.5600305
• Log P: 5.5600314
• 摩尔折射率: 157.35 cm^3
• 极化性: 55.638676 Å^3
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 9