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

• ChemBase编号: 836201
• 分子式: C24H25FN6OS
• 平均质量: 464.5583032
• 单一同位素质量: 464.17945867
• SMILES: n1(c(nnc1CNC(=O)c1ccc(n2nccc2)cc1)SCc1c(F)cccc1)CC(C)C
• Canonical SMILES: CC(Cn1c(CNC(=O)c2ccc(cc2)n2cccn2)nnc1SCc1ccccc1F)C
• InChI: InChI=1S/C24H25FN6OS/c1-17(2)15-30-22(28-29-24(30)33-16-19-6-3-4-7-21(19)25)14-26-23(32)18-8-10-20(11-9-18)31-13-5-12-27-31/h3-13,17H,14-16H2,1-2H3,(H,26,32)
• InChIKey: FDGMELDKVAAXRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-{[(2-fluorophenyl)methyl]sulfanyl}-4-(2-methylpropyl)-4H-1,2,4-triazol-3-yl)methyl]-4-(1H-pyrazol-1-yl)benzamide
• IUPAC传统名: N-[(5-{[(2-fluorophenyl)methyl]sulfanyl}-4-(2-methylpropyl)-1,2,4-triazol-3-yl)methyl]-4-(pyrazol-1-yl)benzamide
• 别名: N-({5-[(2-fluorobenzyl)thio]-4-isobutyl-4H-1,2,4-triazol-3-yl}methyl)-4-(1H-pyrazol-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 15.200066
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.3958573
• LogD (pH = 7.4): 4.395941
• Log P: 4.395942
• 摩尔折射率: 131.2567 cm^3
• 极化性: 49.05582 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: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.74
• LOG S: -7.62
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 8