N-{4-[2-(dimethylamino)ethoxy]-1-(4-fluorophenyl)-1H-indazol-3-yl}pyrrolidine-1-carboxamide

• ChemBase编号: 765646
• 分子式: C22H26FN5O2
• 平均质量: 411.4725432
• 单一同位素质量: 411.20705332
• SMILES: c1(nn(c2c1c(OCCN(C)C)ccc2)c1ccc(cc1)F)NC(=O)N1CCCC1
• Canonical SMILES: CN(CCOc1cccc2c1c(NC(=O)N1CCCC1)nn2c1ccc(cc1)F)C
• InChI: InChI=1S/C22H26FN5O2/c1-26(2)14-15-30-19-7-5-6-18-20(19)21(24-22(29)27-12-3-4-13-27)25-28(18)17-10-8-16(23)9-11-17/h5-11H,3-4,12-15H2,1-2H3,(H,24,25,29)
• InChIKey: DQJBEEJVIBTNNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[2-(dimethylamino)ethoxy]-1-(4-fluorophenyl)-1H-indazol-3-yl}pyrrolidine-1-carboxamide
• IUPAC传统名: N-{4-[2-(dimethylamino)ethoxy]-1-(4-fluorophenyl)indazol-3-yl}pyrrolidine-1-carboxamide
• 别名: N-[4-[2-(dimethylamino)ethoxy]-1-(4-fluorophenyl)-1H-indazol-3-yl]pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.042187
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.42649254
• LogD (pH = 7.4): 2.1392298
• Log P: 3.4333894
• 摩尔折射率: 116.6337 cm^3
• 极化性: 44.942715 Å^3
• 极化表面积: 62.63 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: 4
• 质子供体: 1
• Log P: 2.95
• LOG S: -4.72
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 6