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

• ChemBase编号: 560086
• 分子式: C22H23F2N5O
• 平均质量: 411.4477264
• 单一同位素质量: 411.18706682
• SMILES: c1(n(nc2c1CCCC2)C)C(=O)NC1c2c(n(nc2)c2c(cc(cc2)F)F)CCC1
• Canonical SMILES: Fc1ccc(c(c1)F)n1ncc2c1CCCC2NC(=O)c1n(C)nc2c1CCCC2
• InChI: InChI=1S/C22H23F2N5O/c1-28-21(14-5-2-3-6-18(14)27-28)22(30)26-17-7-4-8-19-15(17)12-25-29(19)20-10-9-13(23)11-16(20)24/h9-12,17H,2-8H2,1H3,(H,26,30)
• InChIKey: FAKFOVDSMRDSFE-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-methyl-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide
• IUPAC传统名: N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-methyl-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.032716
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5700226
• LogD (pH = 7.4): 3.5701737
• Log P: 3.5701756
• 摩尔折射率: 121.4928 cm^3
• 极化性: 40.83077 Å^3
• 极化表面积: 64.74 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: 5
• 质子供体: 1
• Log P: 3.97
• LOG S: -7.45
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 3