N-{4-[2-(dimethylamino)ethoxy]-1-(3-fluorophenyl)-1H-indazol-3-yl}-1H-1,2,4-triazole-5-carboxamide

• ChemBase编号: 388131
• 分子式: C20H20FN7O2
• 平均质量: 409.4169032
• 单一同位素质量: 409.16625114
• SMILES: n1(nc(c2c1cccc2OCCN(C)C)NC(=O)c1ncn[nH]1)c1cc(F)ccc1
• Canonical SMILES: CN(CCOc1cccc2c1c(NC(=O)c1ncn[nH]1)nn2c1cccc(c1)F)C
• InChI: InChI=1S/C20H20FN7O2/c1-27(2)9-10-30-16-8-4-7-15-17(16)18(24-20(29)19-22-12-23-25-19)26-28(15)14-6-3-5-13(21)11-14/h3-8,11-12H,9-10H2,1-2H3,(H,22,23,25)(H,24,26,29)
• InChIKey: ODKZPDMGZOJNKV-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}-1H-1,2,4-triazole-5-carboxamide
• IUPAC传统名: N-{4-[2-(dimethylamino)ethoxy]-1-(3-fluorophenyl)indazol-3-yl}-2H-1,2,4-triazole-3-carboxamide
• 别名: N-[4-[2-(dimethylamino)ethoxy]-1-(3-fluorophenyl)-1H-indazol-3-yl]-1H-1,2,4-triazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 5.8532043
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.32692945
• LogD (pH = 7.4): 0.8262083
• Log P: 0.79430544
• 摩尔折射率: 113.6318 cm^3
• 极化性: 42.697865 Å^3
• 极化表面积: 100.96 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: 6
• 质子供体: 2
• Log P: 2.06
• LOG S: -3.94
• 极化表面积: 100.96 Å^2
• 可自由旋转的化学键: 7