N-[(2,6-difluoro-3-methoxyphenyl)methyl]-2-(1H-pyrazol-1-yl)butanamide

• ChemBase编号: 849523
• 分子式: C15H17F2N3O2
• 平均质量: 309.3111864
• 单一同位素质量: 309.12888324
• SMILES: c1(c(c(ccc1F)OC)F)CNC(=O)C(n1nccc1)CC
• Canonical SMILES: COc1ccc(c(c1F)CNC(=O)C(n1cccn1)CC)F
• InChI: InChI=1S/C15H17F2N3O2/c1-3-12(20-8-4-7-19-20)15(21)18-9-10-11(16)5-6-13(22-2)14(10)17/h4-8,12H,3,9H2,1-2H3,(H,18,21)
• InChIKey: VDPWMVYGHOUUNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,6-difluoro-3-methoxyphenyl)methyl]-2-(1H-pyrazol-1-yl)butanamide
• IUPAC传统名: N-[(2,6-difluoro-3-methoxyphenyl)methyl]-2-(pyrazol-1-yl)butanamide
• 别名: N-(2,6-difluoro-3-methoxybenzyl)-2-(1H-pyrazol-1-yl)butanamide

理论计算性质

JChem

• Acid pKa: 12.418374
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2392104
• LogD (pH = 7.4): 2.23931
• Log P: 2.239315
• 摩尔折射率: 88.2914 cm^3
• 极化性: 29.109085 Å^3
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.89
• LOG S: -3.07
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 6