N-[5-(2-fluorophenyl)-4H-1,2,4-triazol-3-yl]-4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carboxamide

• ChemBase编号: 788220
• 分子式: C16H14FN5OS
• 平均质量: 343.3786632
• 单一同位素质量: 343.09030931
• SMILES: c1([nH]c(NC(=O)N2Cc3c(scc3)CC2)nn1)c1c(F)cccc1
• Canonical SMILES: O=C(N1CCc2c(C1)ccs2)Nc1nnc([nH]1)c1ccccc1F
• InChI: InChI=1S/C16H14FN5OS/c17-12-4-2-1-3-11(12)14-18-15(21-20-14)19-16(23)22-7-5-13-10(9-22)6-8-24-13/h1-4,6,8H,5,7,9H2,(H2,18,19,20,21,23)
• InChIKey: GZOZCVFCSNSABI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[5-(2-fluorophenyl)-4H-1,2,4-triazol-3-yl]-4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carboxamide
• IUPAC传统名: N-[5-(2-fluorophenyl)-4H-1,2,4-triazol-3-yl]-4H,6H,7H-thieno[3,2-c]pyridine-5-carboxamide
• 别名: N-[5-(2-fluorophenyl)-4H-1,2,4-triazol-3-yl]-6,7-dihydrothieno[3,2-c]pyridine-5(4H)-carboxamide

理论计算性质

JChem

• Acid pKa: 7.347908
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7693896
• LogD (pH = 7.4): 2.5027244
• Log P: 2.7748063
• 摩尔折射率: 102.2759 cm^3
• 极化性: 33.48098 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.68
• LOG S: -3.99
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 2