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

• ChemBase编号: 565348
• 分子式: C23H23F2N3O4
• 平均质量: 443.4432264
• 单一同位素质量: 443.16566267
• SMILES: n1(c2c(cn1)C(NC(=O)c1c(c(c(cc1)OC)OC)OC)CCC2)c1c(cc(cc1)F)F
• Canonical SMILES: COc1c(ccc(c1OC)OC)C(=O)NC1CCCc2c1cnn2c1ccc(cc1F)F
• InChI: InChI=1S/C23H23F2N3O4/c1-30-20-10-8-14(21(31-2)22(20)32-3)23(29)27-17-5-4-6-18-15(17)12-26-28(18)19-9-7-13(24)11-16(19)25/h7-12,17H,4-6H2,1-3H3,(H,27,29)
• InChIKey: XHIYFIYYKLMTKJ-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-trimethoxybenzamide
• IUPAC传统名: N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2,3,4-trimethoxybenzamide
• 别名: N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2,3,4-trimethoxybenzamide

理论计算性质

JChem

• Acid pKa: 13.935463
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.4230542
• LogD (pH = 7.4): 3.4231293
• Log P: 3.4231305
• 摩尔折射率: 115.0431 cm^3
• 极化性: 43.362144 Å^3
• 极化表面积: 74.61 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: 6
• 质子供体: 1
• Log P: 3.59
• LOG S: -6.23
• 极化表面积: 74.61 Å^2
• 可自由旋转的化学键: 3