5-acetyl-N-[1-(2-fluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]thiophene-3-carboxamide

• ChemBase编号: 413115
• 分子式: C20H18FN3O2S
• 平均质量: 383.4392232
• 单一同位素质量: 383.11037605
• SMILES: n1(c2c(cn1)C(NC(=O)c1cc(sc1)C(=O)C)CCC2)c1c(F)cccc1
• Canonical SMILES: O=C(c1csc(c1)C(=O)C)NC1CCCc2c1cnn2c1ccccc1F
• InChI: InChI=1S/C20H18FN3O2S/c1-12(25)19-9-13(11-27-19)20(26)23-16-6-4-8-17-14(16)10-22-24(17)18-7-3-2-5-15(18)21/h2-3,5,7,9-11,16H,4,6,8H2,1H3,(H,23,26)
• InChIKey: LLGUXQPLMBOKFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-N-[1-(2-fluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]thiophene-3-carboxamide
• IUPAC传统名: 5-acetyl-N-[1-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]thiophene-3-carboxamide
• 别名: 5-acetyl-N-[1-(2-fluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 14.148326
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.223895
• LogD (pH = 7.4): 3.2239702
• Log P: 3.2239711
• 摩尔折射率: 102.7298 cm^3
• 极化性: 38.504734 Å^3
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.83
• LOG S: -6.08
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 4