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

• ChemBase编号: 665317
• 分子式: C22H23N5O
• 平均质量: 373.45092
• 单一同位素质量: 373.19026038
• SMILES: c1(nn(c2c1cccc2)CC)NC(=O)Cn1nc(cc1)c1c(ccc(c1)C)C
• Canonical SMILES: CCn1nc(c2c1cccc2)NC(=O)Cn1ccc(n1)c1cc(C)ccc1C
• InChI: InChI=1S/C22H23N5O/c1-4-27-20-8-6-5-7-17(20)22(25-27)23-21(28)14-26-12-11-19(24-26)18-13-15(2)9-10-16(18)3/h5-13H,4,14H2,1-3H3,(H,23,25,28)
• InChIKey: GXXBLJUKPWMPGM-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-ethyl-1H-indazol-3-yl)acetamide
• IUPAC传统名: 2-[3-(2,5-dimethylphenyl)pyrazol-1-yl]-N-(1-ethylindazol-3-yl)acetamide
• 别名: 2-[3-(2,5-dimethylphenyl)-1H-pyrazol-1-yl]-N-(1-ethyl-1H-indazol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.127941
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.7712116
• LogD (pH = 7.4): 4.7712345
• Log P: 4.771313
• 摩尔折射率: 134.4631 cm^3
• 极化性: 44.05707 Å^3
• 极化表面积: 64.74 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: 3
• 质子供体: 1
• Log P: 4.45
• LOG S: -5.72
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 5