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

• ChemBase编号: 325685
• 分子式: C17H19F2N3O
• 平均质量: 319.3490664
• 单一同位素质量: 319.14961868
• SMILES: n1(c2c(cn1)C(NC(=O)C(C)C)CCC2)c1cc(cc(c1)F)F
• Canonical SMILES: O=C(C(C)C)NC1CCCc2c1cnn2c1cc(F)cc(c1)F
• InChI: InChI=1S/C17H19F2N3O/c1-10(2)17(23)21-15-4-3-5-16-14(15)9-20-22(16)13-7-11(18)6-12(19)8-13/h6-10,15H,3-5H2,1-2H3,(H,21,23)
• InChIKey: CUWPHZNKIWNYBN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 2
• 质子供体: 1
• Log P: 3.49
• LOG S: -4.51
• 极化表面积: 46.92 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 13.962868
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2854114
• LogD (pH = 7.4): 3.2854908
• Log P: 3.285492
• 摩尔折射率: 84.1844 cm^3
• 极化性: 31.893974 Å^3
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 3