N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-1-benzofuran-3-carboxamide

• ChemBase编号: 577221
• 分子式: C17H19N3O2
• 平均质量: 297.35166
• 单一同位素质量: 297.14772686
• SMILES: c1(C(=O)N(C(c2c([nH]nc2C)C)C)C)coc2c1cccc2
• Canonical SMILES: CN(C(=O)c1coc2c1cccc2)C(c1c(C)n[nH]c1C)C
• InChI: InChI=1S/C17H19N3O2/c1-10-16(11(2)19-18-10)12(3)20(4)17(21)14-9-22-15-8-6-5-7-13(14)15/h5-9,12H,1-4H3,(H,18,19)
• InChIKey: ORTMANGRYKCMKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-1-benzofuran-3-carboxamide
• IUPAC传统名: N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-1-benzofuran-3-carboxamide
• 别名: N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-1-benzofuran-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.012172
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.2038157
• LogD (pH = 7.4): 2.206491
• Log P: 2.2065253
• 摩尔折射率: 86.2309 cm^3
• 极化性: 32.99005 Å^3
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.03
• LOG S: -3.1
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 3