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

• ChemBase编号: 758753
• 分子式: C22H25FN4O3
• 平均质量: 412.4573032
• 单一同位素质量: 412.1910689
• SMILES: n1c(c2c(n1c1ccc(cc1)F)cccc2OCCN(C)C)NC(=O)C1OCCC1
• Canonical SMILES: CN(CCOc1cccc2c1c(NC(=O)C1CCCO1)nn2c1ccc(cc1)F)C
• InChI: InChI=1S/C22H25FN4O3/c1-26(2)12-14-30-18-6-3-5-17-20(18)21(24-22(28)19-7-4-13-29-19)25-27(17)16-10-8-15(23)9-11-16/h3,5-6,8-11,19H,4,7,12-14H2,1-2H3,(H,24,25,28)
• InChIKey: GDDGIFYCFLLFEC-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}oxolane-2-carboxamide
• IUPAC传统名: N-{4-[2-(dimethylamino)ethoxy]-1-(4-fluorophenyl)indazol-3-yl}oxolane-2-carboxamide
• 别名: N-[4-[2-(dimethylamino)ethoxy]-1-(4-fluorophenyl)-1H-indazol-3-yl]tetrahydrofuran-2-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.35042155
• LogD (pH = 7.4): 2.0630815
• Log P: 3.3574176
• 摩尔折射率: 114.3623 cm^3
• 极化性: 44.500782 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
• Acid pKa: 10.888435

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.37
• LOG S: -4.23
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 7