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

• ChemBase编号: 420478
• 分子式: C22H25FN4O2
• 平均质量: 396.4579032
• 单一同位素质量: 396.19615428
• SMILES: n1c(c2c(n1c1ccc(cc1)F)cccc2OCCN(C)C)NC(=O)C1(CC1)C
• Canonical SMILES: CN(CCOc1cccc2c1c(NC(=O)C1(C)CC1)nn2c1ccc(cc1)F)C
• InChI: InChI=1S/C22H25FN4O2/c1-22(11-12-22)21(28)24-20-19-17(5-4-6-18(19)29-14-13-26(2)3)27(25-20)16-9-7-15(23)8-10-16/h4-10H,11-14H2,1-3H3,(H,24,25,28)
• InChIKey: UYJFHUBCGFUSRC-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}-1-methylcyclopropane-1-carboxamide
• IUPAC传统名: N-{4-[2-(dimethylamino)ethoxy]-1-(4-fluorophenyl)indazol-3-yl}-1-methylcyclopropane-1-carboxamide
• 别名: N-[4-[2-(dimethylamino)ethoxy]-1-(4-fluorophenyl)-1H-indazol-3-yl]-1-methylcyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 11.200511
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2425756
• LogD (pH = 7.4): 2.955293
• Log P: 4.2495956
• 摩尔折射率: 112.5228 cm^3
• 极化性: 43.807617 Å^3
• 极化表面积: 59.39 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: 1
• Log P: 3.6
• LOG S: -5.17
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7