2-[4-(2-methoxyphenyl)-3,5-dimethyl-1H-pyrazol-1-yl]-N-(1-methyl-1H-indazol-3-yl)acetamide

• ChemBase编号: 819708
• 分子式: C22H23N5O2
• 平均质量: 389.45032
• 单一同位素质量: 389.185175
• SMILES: n1(nc(c(c1C)c1c(OC)cccc1)C)CC(=O)Nc1nn(c2c1cccc2)C
• Canonical SMILES: COc1ccccc1c1c(C)nn(c1C)CC(=O)Nc1nn(c2c1cccc2)C
• InChI: InChI=1S/C22H23N5O2/c1-14-21(17-10-6-8-12-19(17)29-4)15(2)27(24-14)13-20(28)23-22-16-9-5-7-11-18(16)26(3)25-22/h5-12H,13H2,1-4H3,(H,23,25,28)
• InChIKey: GSRSBDGHSKFLOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2-methoxyphenyl)-3,5-dimethyl-1H-pyrazol-1-yl]-N-(1-methyl-1H-indazol-3-yl)acetamide
• IUPAC传统名: 2-[4-(2-methoxyphenyl)-3,5-dimethylpyrazol-1-yl]-N-(1-methylindazol-3-yl)acetamide
• 别名: 2-[4-(2-methoxyphenyl)-3,5-dimethyl-1H-pyrazol-1-yl]-N-(1-methyl-1H-indazol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.128781
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1738925
• LogD (pH = 7.4): 3.1749802
• Log P: 3.1750722
• 摩尔折射率: 136.2085 cm^3
• 极化性: 44.702282 Å^3
• 极化表面积: 73.97 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.38
• LOG S: -4.07
• 极化表面积: 73.97 Å^2
• 可自由旋转的化学键: 5