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

• ChemBase编号: 588201
• 分子式: C20H15F4N3O
• 平均质量: 389.3462128
• 单一同位素质量: 389.115125
• SMILES: n1(c2c(cn1)C(NC(=O)c1c(c(F)ccc1)F)CCC2)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)n1ncc2c1CCCC2NC(=O)c1cccc(c1F)F
• InChI: InChI=1S/C20H15F4N3O/c21-11-7-8-18(15(23)9-11)27-17-6-2-5-16(13(17)10-25-27)26-20(28)12-3-1-4-14(22)19(12)24/h1,3-4,7-10,16H,2,5-6H2,(H,26,28)
• InChIKey: JMQMSLXRTRXOOT-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]-2,3-difluorobenzamide
• IUPAC传统名: N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2,3-difluorobenzamide
• 别名: N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2,3-difluorobenzamide

理论计算性质

JChem

• Acid pKa: 12.699757
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.181472
• LogD (pH = 7.4): 4.1815453
• Log P: 4.181548
• 摩尔折射率: 96.0863 cm^3
• 极化性: 35.229958 Å^3
• 极化表面积: 46.92 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: 1
• Log P: 4.26
• LOG S: -6.84
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 3