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

• ChemBase编号: 577334
• 分子式: C22H23N5O2
• 平均质量: 389.45032
• 单一同位素质量: 389.185175
• SMILES: n1(nc(c(c1C)c1ccc(cc1)OC)C)CC(=O)Nc1nn(c2c1cccc2)C
• Canonical SMILES: COc1ccc(cc1)c1c(C)nn(c1C)CC(=O)Nc1nn(c2c1cccc2)C
• InChI: InChI=1S/C22H23N5O2/c1-14-21(16-9-11-17(29-4)12-10-16)15(2)27(24-14)13-20(28)23-22-18-7-5-6-8-19(18)26(3)25-22/h5-12H,13H2,1-4H3,(H,23,25,28)
• InChIKey: KZJQPECMJDMMGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(4-methoxyphenyl)-3,5-dimethyl-1H-pyrazol-1-yl]-N-(1-methyl-1H-indazol-3-yl)acetamide
• IUPAC传统名: 2-[4-(4-methoxyphenyl)-3,5-dimethylpyrazol-1-yl]-N-(1-methylindazol-3-yl)acetamide
• 别名: 2-[4-(4-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): 3.1738107
• LogD (pH = 7.4): 3.1749792
• Log P: 3.1750722
• 摩尔折射率: 136.2085 cm^3
• 极化性: 44.695778 Å^3
• 极化表面积: 73.97 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: 2.94
• LOG S: -4.55
• 极化表面积: 73.97 Å^2
• 可自由旋转的化学键: 5