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

• ChemBase编号: 771875
• 分子式: C21H23FN4O2S2
• 平均质量: 446.5613232
• 单一同位素质量: 446.12464622
• SMILES: n1(c(nnc1CCNC(=O)c1sc(cc1)C)SCC1OCCC1)c1c(F)cccc1
• Canonical SMILES: Cc1ccc(s1)C(=O)NCCc1nnc(n1c1ccccc1F)SCC1CCCO1
• InChI: InChI=1S/C21H23FN4O2S2/c1-14-8-9-18(30-14)20(27)23-11-10-19-24-25-21(29-13-15-5-4-12-28-15)26(19)17-7-3-2-6-16(17)22/h2-3,6-9,15H,4-5,10-13H2,1H3,(H,23,27)
• InChIKey: VIQGJCOTSSXFGL-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}-5-methylthiophene-2-carboxamide
• IUPAC传统名: N-{2-[4-(2-fluorophenyl)-5-[(oxolan-2-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl]ethyl}-5-methylthiophene-2-carboxamide
• 别名: N-(2-{4-(2-fluorophenyl)-5-[(tetrahydro-2-furanylmethyl)thio]-4H-1,2,4-triazol-3-yl}ethyl)-5-methyl-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 14.570663
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.057717
• LogD (pH = 7.4): 4.0577416
• Log P: 4.057742
• 摩尔折射率: 129.6894 cm^3
• 极化性: 45.029118 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: 2.72
• LOG S: -7.58
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 8