2-[5-(2,6-difluorophenyl)-2H-1,2,3,4-tetrazol-2-yl]-N-(3-methyl-1-phenyl-1H-pyrazol-5-yl)acetamide

• ChemBase编号: 817722
• 分子式: C19H15F2N7O
• 平均质量: 395.3655064
• 单一同位素质量: 395.13061458
• SMILES: c1(nn(nn1)CC(=O)Nc1n(nc(c1)C)c1ccccc1)c1c(F)cccc1F
• Canonical SMILES: O=C(Nc1cc(nn1c1ccccc1)C)Cn1nnc(n1)c1c(F)cccc1F
• InChI: InChI=1S/C19H15F2N7O/c1-12-10-16(28(24-12)13-6-3-2-4-7-13)22-17(29)11-27-25-19(23-26-27)18-14(20)8-5-9-15(18)21/h2-10H,11H2,1H3,(H,22,29)
• InChIKey: JIBUWRANLGOJKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(2,6-difluorophenyl)-2H-1,2,3,4-tetrazol-2-yl]-N-(3-methyl-1-phenyl-1H-pyrazol-5-yl)acetamide
• IUPAC传统名: 2-[5-(2,6-difluorophenyl)-1,2,3,4-tetrazol-2-yl]-N-(5-methyl-2-phenylpyrazol-3-yl)acetamide
• 别名: 2-[5-(2,6-difluorophenyl)-2H-tetrazol-2-yl]-N-(3-methyl-1-phenyl-1H-pyrazol-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.716498
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.666223
• LogD (pH = 7.4): 3.666482
• Log P: 3.6664875
• 摩尔折射率: 125.6374 cm^3
• 极化性: 38.3749 Å^3
• 极化表面积: 90.52 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: 5
• 质子供体: 1
• Log P: 3.65
• LOG S: -4.13
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 5