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

• ChemBase编号: 539633
• 分子式: C25H28FN5O2S
• 平均质量: 481.5855232
• 单一同位素质量: 481.19477438
• SMILES: n1(c(nnc1CNC(=O)c1ccc(N2C(=O)CCC2)cc1)SCc1c(F)cccc1)CC(C)C
• Canonical SMILES: CC(Cn1c(CNC(=O)c2ccc(cc2)N2CCCC2=O)nnc1SCc1ccccc1F)C
• InChI: InChI=1S/C25H28FN5O2S/c1-17(2)15-31-22(28-29-25(31)34-16-19-6-3-4-7-21(19)26)14-27-24(33)18-9-11-20(12-10-18)30-13-5-8-23(30)32/h3-4,6-7,9-12,17H,5,8,13-16H2,1-2H3,(H,27,33)
• InChIKey: CXVCXAHYMCIDKU-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-(2-oxopyrrolidin-1-yl)benzamide
• IUPAC传统名: N-[(5-{[(2-fluorophenyl)methyl]sulfanyl}-4-(2-methylpropyl)-1,2,4-triazol-3-yl)methyl]-4-(2-oxopyrrolidin-1-yl)benzamide
• 别名: N-({5-[(2-fluorobenzyl)thio]-4-isobutyl-4H-1,2,4-triazol-3-yl}methyl)-4-(2-oxo-1-pyrrolidinyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.6754265
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6388755
• LogD (pH = 7.4): 3.6389027
• Log P: 3.638903
• 摩尔折射率: 133.7692 cm^3
• 极化性: 49.8361 Å^3
• 极化表面积: 80.12 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: 5
• 质子供体: 1
• Log P: 3.29
• LOG S: -7.53
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 8