2,6-difluoro-3-methoxy-N-methyl-N-(1H-pyrazol-3-ylmethyl)benzamide

• ChemBase编号: 667630
• 分子式: C13H13F2N3O2
• 平均质量: 281.2580264
• 单一同位素质量: 281.09758311
• SMILES: c1(C(=O)N(Cc2n[nH]cc2)C)c(c(ccc1F)OC)F
• Canonical SMILES: COc1ccc(c(c1F)C(=O)N(Cc1cc[nH]n1)C)F
• InChI: InChI=1S/C13H13F2N3O2/c1-18(7-8-5-6-16-17-8)13(19)11-9(14)3-4-10(20-2)12(11)15/h3-6H,7H2,1-2H3,(H,16,17)
• InChIKey: ZPPQPSBZOWAYOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-difluoro-3-methoxy-N-methyl-N-(1H-pyrazol-3-ylmethyl)benzamide
• IUPAC传统名: 2,6-difluoro-3-methoxy-N-methyl-N-(1H-pyrazol-3-ylmethyl)benzamide
• 别名: 2,6-difluoro-3-methoxy-N-methyl-N-(1H-pyrazol-3-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.185405
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5090415
• LogD (pH = 7.4): 1.509099
• Log P: 1.5090998
• 摩尔折射率: 69.6036 cm^3
• 极化性: 25.276583 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.2
• LOG S: -2.73
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 4