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

• ChemBase编号: 865625
• 分子式: C20H15ClF3N3O
• 平均质量: 405.8008096
• 单一同位素质量: 405.08557446
• SMILES: n1(c2c(cn1)C(NC(=O)c1c(Cl)cccc1F)CCC2)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)n1ncc2c1CCCC2NC(=O)c1c(F)cccc1Cl
• InChI: InChI=1S/C20H15ClF3N3O/c21-13-3-1-4-14(23)19(13)20(28)26-16-5-2-6-17-12(16)10-25-27(17)18-8-7-11(22)9-15(18)24/h1,3-4,7-10,16H,2,5-6H2,(H,26,28)
• InChIKey: RPMGUXQRVBDUFE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 5.5): 4.6428146
• LogD (pH = 7.4): 4.6428823
• Log P: 4.642891
• 摩尔折射率: 100.6747 cm^3
• 极化性: 37.416954 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
• Acid pKa: 12.113195
• 质子受体: 2
• 质子供体: 1

Provided by Chembridge

• Log P: 4.07
• LOG S: -6.89
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1