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

• ChemBase编号: 664454
• 分子式: C21H22N6O
• 平均质量: 374.43898
• 单一同位素质量: 374.18550935
• SMILES: n1(ncc2c1ccc(c2)c1ccc(N(C)C)cc1)CC(=O)Nc1n(ncc1)C
• Canonical SMILES: O=C(Nc1ccnn1C)Cn1ncc2c1ccc(c2)c1ccc(cc1)N(C)C
• InChI: InChI=1S/C21H22N6O/c1-25(2)18-7-4-15(5-8-18)16-6-9-19-17(12-16)13-23-27(19)14-21(28)24-20-10-11-22-26(20)3/h4-13H,14H2,1-3H3,(H,24,28)
• InChIKey: RSLYZNYWSUANDF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.076685
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5258777
• LogD (pH = 7.4): 2.603602
• Log P: 2.6046894
• 摩尔折射率: 133.3725 cm^3
• 极化性: 43.47953 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: 3.18
• LOG S: -4.64
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 5