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

• ChemBase编号: 685390
• 分子式: C19H16ClFN6O
• 平均质量: 398.8213432
• 单一同位素质量: 398.10581506
• SMILES: n1(ncc2c1ccc(c1c(cc(cc1)F)Cl)c2)CC(=O)Nc1nn(nc1)CC
• Canonical SMILES: CCn1ncc(n1)NC(=O)Cn1ncc2c1ccc(c2)c1ccc(cc1Cl)F
• InChI: InChI=1S/C19H16ClFN6O/c1-2-27-23-10-18(25-27)24-19(28)11-26-17-6-3-12(7-13(17)9-22-26)15-5-4-14(21)8-16(15)20/h3-10H,2,11H2,1H3,(H,24,25,28)
• InChIKey: PJHQLLRYROLUHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(2-chloro-4-fluorophenyl)-1H-indazol-1-yl]-N-(2-ethyl-2H-1,2,3-triazol-4-yl)acetamide
• IUPAC传统名: 2-[5-(2-chloro-4-fluorophenyl)indazol-1-yl]-N-(2-ethyl-1,2,3-triazol-4-yl)acetamide
• 别名: 2-[5-(2-chloro-4-fluorophenyl)-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): 3.4296536
• LogD (pH = 7.4): 3.4295118
• Log P: 3.4296663
• 摩尔折射率: 128.7025 cm^3
• 极化性: 41.115536 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: 3.85
• LOG S: -5.4
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 5