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

• ChemBase编号: 751427
• 分子式: C22H21FN6O2
• 平均质量: 420.4395432
• 单一同位素质量: 420.17100216
• SMILES: n1(nc(c2c1cccc2OCCN(C)C)NC(=O)c1nnccc1)c1cc(F)ccc1
• Canonical SMILES: CN(CCOc1cccc2c1c(NC(=O)c1cccnn1)nn2c1cccc(c1)F)C
• InChI: InChI=1S/C22H21FN6O2/c1-28(2)12-13-31-19-10-4-9-18-20(19)21(25-22(30)17-8-5-11-24-26-17)27-29(18)16-7-3-6-15(23)14-16/h3-11,14H,12-13H2,1-2H3,(H,25,27,30)
• InChIKey: VEXUHJBUAIHSOU-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}pyridazine-3-carboxamide
• IUPAC传统名: N-{4-[2-(dimethylamino)ethoxy]-1-(3-fluorophenyl)indazol-3-yl}pyridazine-3-carboxamide
• 别名: N-[4-[2-(dimethylamino)ethoxy]-1-(3-fluorophenyl)-1H-indazol-3-yl]pyridazine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.288411
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.050495107
• LogD (pH = 7.4): 1.6618152
• Log P: 2.7673585
• 摩尔折射率: 118.6275 cm^3
• 极化性: 44.968353 Å^3
• 极化表面积: 85.17 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: 1
• Log P: 2.18
• LOG S: -4.13
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 7