2-[3-(2,6-dimethylphenyl)-1H-indazol-1-yl]-N-(1-ethyl-1H-pyrazol-5-yl)acetamide

• ChemBase编号: 788338
• 分子式: C22H23N5O
• 平均质量: 373.45092
• 单一同位素质量: 373.19026038
• SMILES: n1n(c2c(c1c1c(cccc1C)C)cccc2)CC(=O)Nc1n(ncc1)CC
• Canonical SMILES: CCn1nccc1NC(=O)Cn1nc(c2c1cccc2)c1c(C)cccc1C
• InChI: InChI=1S/C22H23N5O/c1-4-26-19(12-13-23-26)24-20(28)14-27-18-11-6-5-10-17(18)22(25-27)21-15(2)8-7-9-16(21)3/h5-13H,4,14H2,1-3H3,(H,24,28)
• InChIKey: XBHZRAJBPQVDDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(2,6-dimethylphenyl)-1H-indazol-1-yl]-N-(1-ethyl-1H-pyrazol-5-yl)acetamide
• IUPAC传统名: 2-[3-(2,6-dimethylphenyl)indazol-1-yl]-N-(2-ethylpyrazol-3-yl)acetamide
• 别名: 2-[3-(2,6-dimethylphenyl)-1H-indazol-1-yl]-N-(1-ethyl-1H-pyrazol-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.055085
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.266056
• LogD (pH = 7.4): 4.2661443
• Log P: 4.2661467
• 摩尔折射率: 133.4029 cm^3
• 极化性: 44.056484 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: 4.15
• LOG S: -5.47
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 5