2-[5-(4-chlorophenyl)-1H-indazol-1-yl]-N-(2-ethyl-2H-1,2,3-triazol-4-yl)acetamide

• ChemBase编号: 766049
• 分子式: C19H17ClN6O
• 平均质量: 380.83088
• 单一同位素质量: 380.11523687
• SMILES: n1(ncc2c1ccc(c2)c1ccc(cc1)Cl)CC(=O)Nc1nn(nc1)CC
• Canonical SMILES: CCn1ncc(n1)NC(=O)Cn1ncc2c1ccc(c2)c1ccc(cc1)Cl
• InChI: InChI=1S/C19H17ClN6O/c1-2-26-22-11-18(24-26)23-19(27)12-25-17-8-5-14(9-15(17)10-21-25)13-3-6-16(20)7-4-13/h3-11H,2,12H2,1H3,(H,23,24,27)
• InChIKey: KYAXMSNPDVFRQO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.8264885
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2869515
• LogD (pH = 7.4): 3.2868097
• Log P: 3.2869644
• 摩尔折射率: 128.4861 cm^3
• 极化性: 41.439545 Å^3
• 极化表面积: 77.63 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: 4
• 质子供体: 1
• Log P: 3.96
• LOG S: -5.36
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 5