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

• ChemBase编号: 630531
• 分子式: C20H17F2N3O2
• 平均质量: 369.3646864
• 单一同位素质量: 369.12888324
• SMILES: n1(c2c(cn1)C(NC(=O)c1c(O)cccc1)CCC2)c1cc(cc(c1)F)F
• Canonical SMILES: Fc1cc(F)cc(c1)n1ncc2c1CCCC2NC(=O)c1ccccc1O
• InChI: InChI=1S/C20H17F2N3O2/c21-12-8-13(22)10-14(9-12)25-18-6-3-5-17(16(18)11-23-25)24-20(27)15-4-1-2-7-19(15)26/h1-2,4,7-11,17,26H,3,5-6H2,(H,24,27)
• InChIKey: VRKOGVTYLKCABE-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-hydroxybenzamide
• IUPAC传统名: N-[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-hydroxybenzamide
• 别名: N-[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-hydroxybenzamide

理论计算性质

JChem

• Acid pKa: 8.187462
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.241614
• LogD (pH = 7.4): 4.1774564
• Log P: 4.242579
• 摩尔折射率: 97.6344 cm^3
• 极化性: 36.36426 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.03
• LOG S: -4.75
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 3