1-{4-[2-(dimethylamino)ethoxy]-1-(4-fluorophenyl)-1H-indazol-3-yl}-3-(propan-2-yl)urea

• ChemBase编号: 822488
• 分子式: C21H26FN5O2
• 平均质量: 399.4618432
• 单一同位素质量: 399.20705332
• SMILES: n1c(c2c(n1c1ccc(cc1)F)cccc2OCCN(C)C)NC(=O)NC(C)C
• Canonical SMILES: CN(CCOc1cccc2c1c(NC(=O)NC(C)C)nn2c1ccc(cc1)F)C
• InChI: InChI=1S/C21H26FN5O2/c1-14(2)23-21(28)24-20-19-17(6-5-7-18(19)29-13-12-26(3)4)27(25-20)16-10-8-15(22)9-11-16/h5-11,14H,12-13H2,1-4H3,(H2,23,24,25,28)
• InChIKey: KAMNAOGRDRCSDL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.090072
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5703988
• LogD (pH = 7.4): 2.2831442
• Log P: 3.5772989
• 摩尔折射率: 113.3634 cm^3
• 极化性: 43.82961 Å^3
• 极化表面积: 71.42 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: 4
• 质子供体: 2
• Log P: 3.59
• LOG S: -5.18
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 7