N-[1-(2,5-difluorophenyl)cyclopropyl]-5-methyl-1-propyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 761221
• 分子式: C17H19F2N3O
• 平均质量: 319.3490664
• 单一同位素质量: 319.14961868
• SMILES: c1(C(=O)NC2(c3c(ccc(c3)F)F)CC2)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)NC1(CC1)c1cc(F)ccc1F
• InChI: InChI=1S/C17H19F2N3O/c1-3-8-22-11(2)13(10-20-22)16(23)21-17(6-7-17)14-9-12(18)4-5-15(14)19/h4-5,9-10H,3,6-8H2,1-2H3,(H,21,23)
• InChIKey: MRHSWSLYABAXOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,5-difluorophenyl)cyclopropyl]-5-methyl-1-propyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[1-(2,5-difluorophenyl)cyclopropyl]-5-methyl-1-propylpyrazole-4-carboxamide
• 别名: N-[1-(2,5-difluorophenyl)cyclopropyl]-5-methyl-1-propyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.524985
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9534798
• LogD (pH = 7.4): 2.9535208
• Log P: 2.953524
• 摩尔折射率: 95.505 cm^3
• 极化性: 30.971617 Å^3
• 极化表面积: 46.92 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: 2
• 质子供体: 1
• Log P: 2.91
• LOG S: -4.01
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 5