1-(3,5-difluorophenyl)-N-{[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4,5,6,7-tetrahydro-1H-indazol-4-amine

• ChemBase编号: 449659
• 分子式: C23H20F3N5
• 平均质量: 423.4336096
• 单一同位素质量: 423.16708033
• SMILES: n1(c2c(cn1)C(NCc1cn(nc1)c1cc(F)ccc1)CCC2)c1cc(cc(c1)F)F
• Canonical SMILES: Fc1cccc(c1)n1ncc(c1)CNC1CCCc2c1cnn2c1cc(F)cc(c1)F
• InChI: InChI=1S/C23H20F3N5/c24-16-3-1-4-19(8-16)30-14-15(12-28-30)11-27-22-5-2-6-23-21(22)13-29-31(23)20-9-17(25)7-18(26)10-20/h1,3-4,7-10,12-14,22,27H,2,5-6,11H2
• InChIKey: AYQDRXWVOFPRFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,5-difluorophenyl)-N-{[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: 1-(3,5-difluorophenyl)-N-{[1-(3-fluorophenyl)pyrazol-4-yl]methyl}-4,5,6,7-tetrahydroindazol-4-amine
• 别名: 1-(3,5-difluorophenyl)-N-{[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4,5,6,7-tetrahydro-1H-indazol-4-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0255504
• LogD (pH = 7.4): 3.7553685
• Log P: 4.608697
• 摩尔折射率: 113.5045 cm^3
• 极化性: 42.982292 Å^3
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.42
• LOG S: -6.83
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 5