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

• ChemBase编号: 769024
• 分子式: C21H22N6O
• 平均质量: 374.43898
• 单一同位素质量: 374.18550935
• SMILES: n1(ncc2c1ccc(c1c(N(C)C)cccc1)c2)CC(=O)Nc1n(ncc1)C
• Canonical SMILES: O=C(Cn1ncc2c1ccc(c2)c1ccccc1N(C)C)Nc1ccnn1C
• InChI: InChI=1S/C21H22N6O/c1-25(2)19-7-5-4-6-17(19)15-8-9-18-16(12-15)13-23-27(18)14-21(28)24-20-10-11-22-26(20)3/h4-13H,14H2,1-3H3,(H,24,28)
• InChIKey: MEZMYGAAENQTTO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 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
• 质子受体: 3
• 质子供体: 1

JChem

• 摩尔折射率: 133.3725 cm^3
• 极化性: 43.483284 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
• Acid pKa: 13.076685
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4656692
• LogD (pH = 7.4): 2.6026304
• Log P: 2.6046894