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

• ChemBase编号: 611698
• 分子式: C22H25FN4O3
• 平均质量: 412.4573032
• 单一同位素质量: 412.1910689
• SMILES: n1(nc(c2c1cccc2OCCN(C)C)NC(=O)C1COCC1)c1cc(F)ccc1
• Canonical SMILES: CN(CCOc1cccc2c1c(NC(=O)C1COCC1)nn2c1cccc(c1)F)C
• InChI: InChI=1S/C22H25FN4O3/c1-26(2)10-12-30-19-8-4-7-18-20(19)21(24-22(28)15-9-11-29-14-15)25-27(18)17-6-3-5-16(23)13-17/h3-8,13,15H,9-12,14H2,1-2H3,(H,24,25,28)
• InChIKey: GLBDCYVSVKIDMM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.210865
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.03910955
• LogD (pH = 7.4): 1.7518283
• Log P: 3.04613
• 摩尔折射率: 114.6183 cm^3
• 极化性: 44.503284 Å^3
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.46
• LOG S: -4.31
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 7