N-[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-oxo-2-phenylacetamide

• ChemBase编号: 412865
• 分子式: C21H17F2N3O2
• 平均质量: 381.3753864
• 单一同位素质量: 381.12888324
• SMILES: n1(c2c(cn1)C(NC(=O)C(=O)c1ccccc1)CCC2)c1cc(cc(c1)F)F
• Canonical SMILES: Fc1cc(F)cc(c1)n1ncc2c1CCCC2NC(=O)C(=O)c1ccccc1
• InChI: InChI=1S/C21H17F2N3O2/c22-14-9-15(23)11-16(10-14)26-19-8-4-7-18(17(19)12-24-26)25-21(28)20(27)13-5-2-1-3-6-13/h1-3,5-6,9-12,18H,4,7-8H2,(H,25,28)
• InChIKey: XGPPCXFAMZKHFY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.859197
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7557209
• LogD (pH = 7.4): 3.7556684
• Log P: 3.755803
• 摩尔折射率: 100.595 cm^3
• 极化性: 37.852554 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: 4.06
• LOG S: -6.06
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 4