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

• ChemBase编号: 758902
• 分子式: C22H23N5O
• 平均质量: 373.45092
• 单一同位素质量: 373.19026038
• SMILES: c1(n(nc(c1)C)C)NC(=O)Cn1ncc2c1ccc(c2)c1c(cccc1C)C
• Canonical SMILES: O=C(Nc1cc(nn1C)C)Cn1ncc2c1ccc(c2)c1c(C)cccc1C
• InChI: InChI=1S/C22H23N5O/c1-14-6-5-7-15(2)22(14)17-8-9-19-18(11-17)12-23-27(19)13-21(28)24-20-10-16(3)25-26(20)4/h5-12H,13H2,1-4H3,(H,24,28)
• InChIKey: XJOWFYJGLODWGP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.066599
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6541753
• LogD (pH = 7.4): 3.6548488
• Log P: 3.6548584
• 摩尔折射率: 133.6178 cm^3
• 极化性: 43.96634 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: -5.07
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 4