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

• ChemBase编号: 313928
• 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(cc(cc1)F)Cl)CCC2)c1cc(cc(c1)F)F
• Canonical SMILES: Fc1ccc(c(c1)Cl)C(=O)NC1CCCc2c1cnn2c1cc(F)cc(c1)F
• InChI: InChI=1S/C20H15ClF3N3O/c21-17-9-11(22)4-5-15(17)20(28)26-18-2-1-3-19-16(18)10-25-27(19)14-7-12(23)6-13(24)8-14/h4-10,18H,1-3H2,(H,26,28)
• InChIKey: XKQQZDYKVLAIIL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.448821
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.6428103
• LogD (pH = 7.4): 4.6428895
• Log P: 4.642891
• 摩尔折射率: 100.6747 cm^3
• 极化性: 37.41332 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: 4.48
• LOG S: -7.26
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 3