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

• ChemBase编号: 646005
• 分子式: C21H21N5O
• 平均质量: 359.42434
• 单一同位素质量: 359.17461032
• SMILES: c1(nn(c2c1cccc2)C)NC(=O)Cn1nc(cc1)c1c(ccc(c1)C)C
• Canonical SMILES: O=C(Nc1nn(c2c1cccc2)C)Cn1ccc(n1)c1cc(C)ccc1C
• InChI: InChI=1S/C21H21N5O/c1-14-8-9-15(2)17(12-14)18-10-11-26(23-18)13-20(27)22-21-16-6-4-5-7-19(16)25(3)24-21/h4-12H,13H2,1-3H3,(H,22,24,27)
• InChIKey: YITRJFDAYSQCNV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 4.414427
• Log P: 4.414505
• 摩尔折射率: 129.7145 cm^3
• 极化性: 42.210735 Å^3
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 11.128931
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.4144034

Provided by Chembridge

• Log P: 3.92
• LOG S: -5.17
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1