N-({5-[(oxolan-2-ylmethyl)sulfanyl]-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl}methyl)-3-(2-oxopyrrolidin-1-yl)benzamide

• ChemBase编号: 834879
• 分子式: C26H26F3N5O3S
• 平均质量: 545.5765496
• 单一同位素质量: 545.17084538
• SMILES: n1(c(nnc1CNC(=O)c1cc(N2C(=O)CCC2)ccc1)SCC1OCCC1)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C1CCCN1c1cccc(c1)C(=O)NCc1nnc(n1c1cccc(c1)C(F)(F)F)SCC1CCCO1
• InChI: InChI=1S/C26H26F3N5O3S/c27-26(28,29)18-6-2-8-20(14-18)34-22(31-32-25(34)38-16-21-9-4-12-37-21)15-30-24(36)17-5-1-7-19(13-17)33-11-3-10-23(33)35/h1-2,5-8,13-14,21H,3-4,9-12,15-16H2,(H,30,36)
• InChIKey: WFAFSUAJKWCSAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-[(oxolan-2-ylmethyl)sulfanyl]-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl}methyl)-3-(2-oxopyrrolidin-1-yl)benzamide
• IUPAC传统名: N-({5-[(oxolan-2-ylmethyl)sulfanyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl}methyl)-3-(2-oxopyrrolidin-1-yl)benzamide
• 别名: 3-(2-oxo-1-pyrrolidinyl)-N-({5-[(tetrahydro-2-furanylmethyl)thio]-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl}methyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.462969
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.325899
• LogD (pH = 7.4): 3.325913
• Log P: 3.3259132
• 摩尔折射率: 149.6753 cm^3
• 极化性: 51.96243 Å^3
• 极化表面积: 89.35 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: 3.11
• LOG S: -8.45
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 8