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

• ChemBase编号: 367318
• 分子式: C23H24FN3O4
• 平均质量: 425.4527632
• 单一同位素质量: 425.17508448
• SMILES: n1(c2c(cn1)C(NC(=O)c1cc(c(c(c1)OC)OC)OC)CCC2)c1c(F)cccc1
• Canonical SMILES: COc1cc(cc(c1OC)OC)C(=O)NC1CCCc2c1cnn2c1ccccc1F
• InChI: InChI=1S/C23H24FN3O4/c1-29-20-11-14(12-21(30-2)22(20)31-3)23(28)26-17-8-6-10-18-15(17)13-25-27(18)19-9-5-4-7-16(19)24/h4-5,7,9,11-13,17H,6,8,10H2,1-3H3,(H,26,28)
• InChIKey: VLDXHWXPIYVRSQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.340837
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2803524
• LogD (pH = 7.4): 3.2804275
• Log P: 3.2804284
• 摩尔折射率: 114.8267 cm^3
• 极化性: 43.63565 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: 3.46
• LOG S: -6.1
• 极化表面积: 74.61 Å^2
• 可自由旋转的化学键: 3