N-[(2,6-difluoro-3-methoxyphenyl)methyl]-1-(propan-2-yl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 834553
• 分子式: C15H17F2N3O2
• 平均质量: 309.3111864
• 单一同位素质量: 309.12888324
• SMILES: c1(cn(nc1)C(C)C)C(=O)NCc1c(c(ccc1F)OC)F
• Canonical SMILES: COc1ccc(c(c1F)CNC(=O)c1cnn(c1)C(C)C)F
• InChI: InChI=1S/C15H17F2N3O2/c1-9(2)20-8-10(6-19-20)15(21)18-7-11-12(16)4-5-13(22-3)14(11)17/h4-6,8-9H,7H2,1-3H3,(H,18,21)
• InChIKey: GAESSTOSPHKGKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,6-difluoro-3-methoxyphenyl)methyl]-1-(propan-2-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[(2,6-difluoro-3-methoxyphenyl)methyl]-1-isopropylpyrazole-4-carboxamide
• 别名: N-(2,6-difluoro-3-methoxybenzyl)-1-isopropyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.362706
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1009986
• LogD (pH = 7.4): 2.1010103
• Log P: 2.101011
• 摩尔折射率: 89.6125 cm^3
• 极化性: 28.83777 Å^3
• 极化表面积: 56.15 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: 3
• 质子供体: 1
• Log P: 2.28
• LOG S: -3.4
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 5