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

• ChemBase编号: 704409
• 分子式: C23H22F4N4O2S
• 平均质量: 494.5049928
• 单一同位素质量: 494.13995984
• SMILES: n1(c(nnc1CCNC(=O)c1c(C(F)(F)F)cccc1)SCC1OCCC1)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1n1c(CCNC(=O)c2ccccc2C(F)(F)F)nnc1SCC1CCCO1
• InChI: InChI=1S/C23H22F4N4O2S/c24-18-9-3-4-10-19(18)31-20(29-30-22(31)34-14-15-6-5-13-33-15)11-12-28-21(32)16-7-1-2-8-17(16)23(25,26)27/h1-4,7-10,15H,5-6,11-14H2,(H,28,32)
• InChIKey: RNTRJPQWDJFDAJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.168829
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.376823
• LogD (pH = 7.4): 4.376848
• Log P: 4.3768487
• 摩尔折射率: 133.7169 cm^3
• 极化性: 45.688686 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.17
• LOG S: -8.1
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 8