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

• ChemBase编号: 460384
• 分子式: C23H25N5O
• 平均质量: 387.4775
• 单一同位素质量: 387.20591045
• SMILES: n1(nc(c(c1C)c1c(C)cccc1)C)CC(=O)Nc1nn(c2c1cccc2)CC
• Canonical SMILES: CCn1nc(c2c1cccc2)NC(=O)Cn1nc(c(c1C)c1ccccc1C)C
• InChI: InChI=1S/C23H25N5O/c1-5-27-20-13-9-8-12-19(20)23(26-27)24-21(29)14-28-17(4)22(16(3)25-28)18-11-7-6-10-15(18)2/h6-13H,5,14H2,1-4H3,(H,24,26,29)
• InChIKey: NYCJKRQBBAWNPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3,5-dimethyl-4-(2-methylphenyl)-1H-pyrazol-1-yl]-N-(1-ethyl-1H-indazol-3-yl)acetamide
• IUPAC传统名: 2-[3,5-dimethyl-4-(2-methylphenyl)pyrazol-1-yl]-N-(1-ethylindazol-3-yl)acetamide
• 别名: 2-[3,5-dimethyl-4-(2-methylphenyl)-1H-pyrazol-1-yl]-N-(1-ethyl-1H-indazol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.127791
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.2017217
• LogD (pH = 7.4): 4.20288
• Log P: 4.202973
• 摩尔折射率: 139.5351 cm^3
• 极化性: 45.819626 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.68
• LOG S: -5.17
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 5