N-[1-(2-fluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(1H-indol-3-yl)acetamide

• ChemBase编号: 477286
• 分子式: C23H21FN4O
• 平均质量: 388.4374432
• 单一同位素质量: 388.16993953
• SMILES: n1(c2c(cn1)C(NC(=O)Cc1c[nH]c3c1cccc3)CCC2)c1c(F)cccc1
• Canonical SMILES: O=C(Cc1c[nH]c2c1cccc2)NC1CCCc2c1cnn2c1ccccc1F
• InChI: InChI=1S/C23H21FN4O/c24-18-7-2-4-10-22(18)28-21-11-5-9-20(17(21)14-26-28)27-23(29)12-15-13-25-19-8-3-1-6-16(15)19/h1-4,6-8,10,13-14,20,25H,5,9,11-12H2,(H,27,29)
• InChIKey: AESWWPSQGGZEJE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.803748
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.8322935
• LogD (pH = 7.4): 3.8323686
• Log P: 3.8323696
• 摩尔折射率: 110.575 cm^3
• 极化性: 43.3057 Å^3
• 极化表面积: 62.71 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: 3
• 质子供体: 2
• Log P: 3.85
• LOG S: -6.44
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 4