N-(1,3-dimethyl-1H-pyrazol-5-yl)-2-{5-[4-(dimethylamino)phenyl]-1H-indazol-1-yl}acetamide

• ChemBase编号: 590894
• 分子式: C22H24N6O
• 平均质量: 388.46556
• 单一同位素质量: 388.20115942
• SMILES: c1(n(nc(c1)C)C)NC(=O)Cn1ncc2c1ccc(c2)c1ccc(N(C)C)cc1
• Canonical SMILES: O=C(Nc1cc(nn1C)C)Cn1ncc2c1ccc(c2)c1ccc(cc1)N(C)C
• InChI: InChI=1S/C22H24N6O/c1-15-11-21(27(4)25-15)24-22(29)14-28-20-10-7-17(12-18(20)13-23-28)16-5-8-19(9-6-16)26(2)3/h5-13H,14H2,1-4H3,(H,24,29)
• InChIKey: XDZIROYJWVVKMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,3-dimethyl-1H-pyrazol-5-yl)-2-{5-[4-(dimethylamino)phenyl]-1H-indazol-1-yl}acetamide
• IUPAC传统名: 2-{5-[4-(dimethylamino)phenyl]indazol-1-yl}-N-(2,5-dimethylpyrazol-3-yl)acetamide
• 别名: 2-{5-[4-(dimethylamino)phenyl]-1H-indazol-1-yl}-N-(1,3-dimethyl-1H-pyrazol-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.066599
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6566584
• LogD (pH = 7.4): 2.7349646
• Log P: 2.7360594
• 摩尔折射率: 137.964 cm^3
• 极化性: 45.24265 Å^3
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.45
• LOG S: -4.98
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 5