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

• ChemBase编号: 485805
• 分子式: C22H19N7O
• 平均质量: 397.43256
• 单一同位素质量: 397.16510826
• SMILES: c1(nn(c2c1cccc2)C)NC(=O)Cn1nc(c2cn(nc2)c2ccccc2)cc1
• Canonical SMILES: O=C(Nc1nn(c2c1cccc2)C)Cn1ccc(n1)c1cnn(c1)c1ccccc1
• InChI: InChI=1S/C22H19N7O/c1-27-20-10-6-5-9-18(20)22(26-27)24-21(30)15-28-12-11-19(25-28)16-13-23-29(14-16)17-7-3-2-4-8-17/h2-14H,15H2,1H3,(H,24,26,30)
• InChIKey: ALNCTPPXVDDFOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-methyl-1H-indazol-3-yl)-2-[3-(1-phenyl-1H-pyrazol-4-yl)-1H-pyrazol-1-yl]acetamide
• IUPAC传统名: N-(1-methylindazol-3-yl)-2-[3-(1-phenylpyrazol-4-yl)pyrazol-1-yl]acetamide
• 别名: N-(1-methyl-1H-indazol-3-yl)-2-(1'-phenyl-1H,1'H-3,4'-bipyrazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.128931
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4734335
• LogD (pH = 7.4): 3.4734032
• Log P: 3.4734807
• 摩尔折射率: 137.9938 cm^3
• 极化性: 45.761295 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: 3.4
• LOG S: -5.0
• 极化表面积: 82.56 Å^2
• 可自由旋转的化学键: 5