2-amino-N-[(2,3-difluoro-4-methoxyphenyl)methyl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetamide

• ChemBase编号: 614978
• 分子式: C15H18F2N4O2
• 平均质量: 324.3258264
• 单一同位素质量: 324.13978228
• SMILES: c1(c([nH]nc1C)C)C(C(=O)NCc1c(c(c(cc1)OC)F)F)N
• Canonical SMILES: COc1ccc(c(c1F)F)CNC(=O)C(c1c(C)n[nH]c1C)N
• InChI: InChI=1S/C15H18F2N4O2/c1-7-11(8(2)21-20-7)14(18)15(22)19-6-9-4-5-10(23-3)13(17)12(9)16/h4-5,14H,6,18H2,1-3H3,(H,19,22)(H,20,21)
• InChIKey: CBRXLTBZXNPQMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-[(2,3-difluoro-4-methoxyphenyl)methyl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetamide
• IUPAC传统名: 2-amino-N-[(2,3-difluoro-4-methoxyphenyl)methyl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetamide
• 别名: 2-amino-N-(2,3-difluoro-4-methoxybenzyl)-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.4108715
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.1675197
• LogD (pH = 7.4): 0.40017453
• Log P: 0.6930085
• 摩尔折射率: 82.0174 cm^3
• 极化性: 30.483217 Å^3
• 极化表面积: 93.03 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: 4
• 质子供体: 3
• Log P: 0.78
• LOG S: -2.23
• 极化表面积: 93.03 Å^2
• 可自由旋转的化学键: 5