2-[2-(butan-2-yl)phenoxy]-N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N-methylacetamide

• ChemBase编号: 352581
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: c1([nH]nc(c1)CN(C(=O)COc1c(C(CC)C)cccc1)C)C1CC1
• Canonical SMILES: CCC(c1ccccc1OCC(=O)N(Cc1n[nH]c(c1)C1CC1)C)C
• InChI: InChI=1S/C20H27N3O2/c1-4-14(2)17-7-5-6-8-19(17)25-13-20(24)23(3)12-16-11-18(22-21-16)15-9-10-15/h5-8,11,14-15H,4,9-10,12-13H2,1-3H3,(H,21,22)
• InChIKey: GJVVAAYGSFIKHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(butan-2-yl)phenoxy]-N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N-methylacetamide
• IUPAC传统名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N-methyl-2-[2-(sec-butyl)phenoxy]acetamide
• 别名: 2-(2-sec-butylphenoxy)-N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 14.066629
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3568835
• LogD (pH = 7.4): 3.3570032
• Log P: 3.357005
• 摩尔折射率: 99.1341 cm^3
• 极化性: 37.982372 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.32
• LOG S: -4.53
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 8