2-[3-(3,4-difluorophenyl)-1H-pyrazol-1-yl]-N-(2-methyl-2H-1,2,3-triazol-4-yl)acetamide

• ChemBase编号: 610715
• 分子式: C14H12F2N6O
• 平均质量: 318.2814864
• 单一同位素质量: 318.10406547
• SMILES: n1c(cnn1C)NC(=O)Cn1nc(cc1)c1cc(c(cc1)F)F
• Canonical SMILES: O=C(Nc1cnn(n1)C)Cn1ccc(n1)c1ccc(c(c1)F)F
• InChI: InChI=1S/C14H12F2N6O/c1-21-17-7-13(20-21)18-14(23)8-22-5-4-12(19-22)9-2-3-10(15)11(16)6-9/h2-7H,8H2,1H3,(H,18,20,23)
• InChIKey: XHAGITCQSVWTBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(3,4-difluorophenyl)-1H-pyrazol-1-yl]-N-(2-methyl-2H-1,2,3-triazol-4-yl)acetamide
• IUPAC传统名: 2-[3-(3,4-difluorophenyl)pyrazol-1-yl]-N-(2-methyl-1,2,3-triazol-4-yl)acetamide
• 别名: 2-[3-(3,4-difluorophenyl)-1H-pyrazol-1-yl]-N-(2-methyl-2H-1,2,3-triazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 10.827722
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9783965
• LogD (pH = 7.4): 1.9783329
• Log P: 1.9784881
• 摩尔折射率: 102.6658 cm^3
• 极化性: 29.674534 Å^3
• 极化表面积: 77.63 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: 4
• 质子供体: 1
• Log P: 1.81
• LOG S: -3.06
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 4