N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-4-oxo-4-phenylbutanamide

• ChemBase编号: 589446
• 分子式: C23H21F2N3O2
• 平均质量: 409.4285464
• 单一同位素质量: 409.16018337
• SMILES: n1(c2c(cn1)C(NC(=O)CCC(=O)c1ccccc1)CCC2)c1c(cc(cc1)F)F
• Canonical SMILES: O=C(NC1CCCc2c1cnn2c1ccc(cc1F)F)CCC(=O)c1ccccc1
• InChI: InChI=1S/C23H21F2N3O2/c24-16-9-10-21(18(25)13-16)28-20-8-4-7-19(17(20)14-26-28)27-23(30)12-11-22(29)15-5-2-1-3-6-15/h1-3,5-6,9-10,13-14,19H,4,7-8,11-12H2,(H,27,30)
• InChIKey: MTJVTDQIDDHQEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-4-oxo-4-phenylbutanamide
• IUPAC传统名: N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-4-oxo-4-phenylbutanamide
• 别名: N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-4-oxo-4-phenylbutanamide

理论计算性质

JChem

• Acid pKa: 13.977088
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6209955
• LogD (pH = 7.4): 3.6210706
• Log P: 3.6210716
• 摩尔折射率: 109.6934 cm^3
• 极化性: 41.526817 Å^3
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.05
• LOG S: -6.32
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 6