N-[1-(2,5-difluorophenyl)cyclopropyl]-1,3-dimethyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 571239
• 分子式: C15H15F2N3O
• 平均质量: 291.2959064
• 单一同位素质量: 291.11831856
• SMILES: c1(n(nc(c1)C)C)C(=O)NC1(c2c(ccc(c2)F)F)CC1
• Canonical SMILES: Fc1ccc(c(c1)C1(CC1)NC(=O)c1cc(nn1C)C)F
• InChI: InChI=1S/C15H15F2N3O/c1-9-7-13(20(2)19-9)14(21)18-15(5-6-15)11-8-10(16)3-4-12(11)17/h3-4,7-8H,5-6H2,1-2H3,(H,18,21)
• InChIKey: HVPRKUBWPXOCHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,5-difluorophenyl)cyclopropyl]-1,3-dimethyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[1-(2,5-difluorophenyl)cyclopropyl]-2,5-dimethylpyrazole-3-carboxamide
• 别名: N-[1-(2,5-difluorophenyl)cyclopropyl]-1,3-dimethyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.25388
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.9258808
• LogD (pH = 7.4): 1.9259968
• Log P: 1.9260038
• 摩尔折射率: 85.5517 cm^3
• 极化性: 27.32377 Å^3
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.22
• LOG S: -2.37
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 3