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

• ChemBase编号: 544466
• 分子式: C21H23FN4O2S2
• 平均质量: 446.5613232
• 单一同位素质量: 446.12464622
• SMILES: n1(c(nnc1CCNC(=O)c1c(ccs1)C)SCC1OCCC1)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1n1c(CCNC(=O)c2sccc2C)nnc1SCC1CCCO1
• InChI: InChI=1S/C21H23FN4O2S2/c1-14-9-12-29-19(14)20(27)23-10-8-18-24-25-21(30-13-15-5-4-11-28-15)26(18)17-7-3-2-6-16(17)22/h2-3,6-7,9,12,15H,4-5,8,10-11,13H2,1H3,(H,23,27)
• InChIKey: WRVZKVNZGOQWJW-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}-3-methylthiophene-2-carboxamide
• IUPAC传统名: N-{2-[4-(2-fluorophenyl)-5-[(oxolan-2-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl]ethyl}-3-methylthiophene-2-carboxamide
• 别名: N-(2-{4-(2-fluorophenyl)-5-[(tetrahydro-2-furanylmethyl)thio]-4H-1,2,4-triazol-3-yl}ethyl)-3-methyl-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 14.794028
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9252772
• LogD (pH = 7.4): 3.9253025
• Log P: 3.9253027
• 摩尔折射率: 129.6743 cm^3
• 极化性: 45.025505 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: 2.32
• LOG S: -7.37
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 8