N-(1-ethyl-1H-indazol-3-yl)-2-[4-methyl-3-(1-methyl-1H-pyrazol-4-yl)-1H-pyrazol-1-yl]acetamide

• ChemBase编号: 663031
• 分子式: C19H21N7O
• 平均质量: 363.41634
• 单一同位素质量: 363.18075833
• SMILES: c1(nn(c2c1cccc2)CC)NC(=O)Cn1nc(c2cn(nc2)C)c(c1)C
• Canonical SMILES: CCn1nc(c2c1cccc2)NC(=O)Cn1cc(c(n1)c1cnn(c1)C)C
• InChI: InChI=1S/C19H21N7O/c1-4-26-16-8-6-5-7-15(16)19(23-26)21-17(27)12-25-10-13(2)18(22-25)14-9-20-24(3)11-14/h5-11H,4,12H2,1-3H3,(H,21,23,27)
• InChIKey: VYLUDBSUFNVFTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-ethyl-1H-indazol-3-yl)-2-[4-methyl-3-(1-methyl-1H-pyrazol-4-yl)-1H-pyrazol-1-yl]acetamide
• IUPAC传统名: N-(1-ethylindazol-3-yl)-2-[4-methyl-3-(1-methylpyrazol-4-yl)pyrazol-1-yl]acetamide
• 别名: 2-(1',4-dimethyl-1H,1'H-3,4'-bipyrazol-1-yl)-N-(1-ethyl-1H-indazol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.127938
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6856835
• LogD (pH = 7.4): 2.6856735
• Log P: 2.6857517
• 摩尔折射率: 138.3253 cm^3
• 极化性: 40.824196 Å^3
• 极化表面积: 82.56 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: 4
• 质子供体: 1
• Log P: 1.96
• LOG S: -3.52
• 极化表面积: 82.56 Å^2
• 可自由旋转的化学键: 5