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

• ChemBase编号: 439658
• 分子式: C21H21FN6O2
• 平均质量: 408.4288432
• 单一同位素质量: 408.17100216
• SMILES: n1c(c2c(n1c1ccc(cc1)F)cccc2OCCN(C)C)NC(=O)c1n[nH]cc1
• Canonical SMILES: CN(CCOc1cccc2c1c(NC(=O)c1n[nH]cc1)nn2c1ccc(cc1)F)C
• InChI: InChI=1S/C21H21FN6O2/c1-27(2)12-13-30-18-5-3-4-17-19(18)20(24-21(29)16-10-11-23-25-16)26-28(17)15-8-6-14(22)7-9-15/h3-11H,12-13H2,1-2H3,(H,23,25)(H,24,26,29)
• InChIKey: VLCUITQYEKRDFJ-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}-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-{4-[2-(dimethylamino)ethoxy]-1-(4-fluorophenyl)indazol-3-yl}-1H-pyrazole-3-carboxamide
• 别名: N-[4-[2-(dimethylamino)ethoxy]-1-(4-fluorophenyl)-1H-indazol-3-yl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.558394
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.45101157
• LogD (pH = 7.4): 2.1635144
• Log P: 3.3327165
• 摩尔折射率: 114.6085 cm^3
• 极化性: 43.563408 Å^3
• 极化表面积: 88.07 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: 2
• Log P: 2.85
• LOG S: -4.61
• 极化表面积: 88.07 Å^2
• 可自由旋转的化学键: 7