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

• ChemBase编号: 314051
• 分子式: C23H23F2N3O3
• 平均质量: 427.4438264
• 单一同位素质量: 427.17074805
• SMILES: n1(c2c(cn1)C(NC(=O)Cc1cc(c(cc1)OC)OC)CCC2)c1c(cc(cc1)F)F
• Canonical SMILES: COc1cc(ccc1OC)CC(=O)NC1CCCc2c1cnn2c1ccc(cc1F)F
• InChI: InChI=1S/C23H23F2N3O3/c1-30-21-9-6-14(10-22(21)31-2)11-23(29)27-18-4-3-5-19-16(18)13-26-28(19)20-8-7-15(24)12-17(20)25/h6-10,12-13,18H,3-5,11H2,1-2H3,(H,27,29)
• InChIKey: BUUVAUBIIRAULK-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-(3,4-dimethoxyphenyl)acetamide
• IUPAC传统名: N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-(3,4-dimethoxyphenyl)acetamide
• 别名: N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(3,4-dimethoxyphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.896392
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.560891
• LogD (pH = 7.4): 3.560966
• Log P: 3.5609672
• 摩尔折射率: 112.6313 cm^3
• 极化性: 42.849487 Å^3
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.73
• LOG S: -6.18
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 4