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

• ChemBase编号: 702380
• 分子式: C23H25FN4O2S
• 平均质量: 440.5336032
• 单一同位素质量: 440.16822528
• SMILES: n1(c(nnc1CCNC(=O)c1ccc(cc1)C)SCC1OCCC1)c1c(F)cccc1
• Canonical SMILES: Cc1ccc(cc1)C(=O)NCCc1nnc(n1c1ccccc1F)SCC1CCCO1
• InChI: InChI=1S/C23H25FN4O2S/c1-16-8-10-17(11-9-16)22(29)25-13-12-21-26-27-23(31-15-18-5-4-14-30-18)28(21)20-7-3-2-6-19(20)24/h2-3,6-11,18H,4-5,12-15H2,1H3,(H,25,29)
• InChIKey: VIXFFGFELKICPS-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}-4-methylbenzamide
• IUPAC传统名: N-{2-[4-(2-fluorophenyl)-5-[(oxolan-2-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl]ethyl}-4-methylbenzamide
• 别名: N-(2-{4-(2-fluorophenyl)-5-[(tetrahydro-2-furanylmethyl)thio]-4H-1,2,4-triazol-3-yl}ethyl)-4-methylbenzamide

理论计算性质

JChem

• Acid pKa: 15.2379055
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.0123954
• LogD (pH = 7.4): 4.012421
• Log P: 4.0124216
• 摩尔折射率: 132.7844 cm^3
• 极化性: 46.31957 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.65
• LOG S: -7.52
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 8