3,5-dimethyl-N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-1-benzofuran-2-carboxamide

• ChemBase编号: 663320
• 分子式: C18H21N3O2
• 平均质量: 311.37824
• 单一同位素质量: 311.16337693
• SMILES: c1(c(c2c(o1)ccc(c2)C)C)C(=O)NC(Cc1[nH]nc(c1)C)C
• Canonical SMILES: CC(NC(=O)c1oc2c(c1C)cc(cc2)C)Cc1[nH]nc(c1)C
• InChI: InChI=1S/C18H21N3O2/c1-10-5-6-16-15(7-10)13(4)17(23-16)18(22)19-11(2)8-14-9-12(3)20-21-14/h5-7,9,11H,8H2,1-4H3,(H,19,22)(H,20,21)
• InChIKey: OVPAYKLUBYHCEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-1-benzofuran-2-carboxamide
• IUPAC传统名: 3,5-dimethyl-N-[1-(5-methyl-2H-pyrazol-3-yl)propan-2-yl]-1-benzofuran-2-carboxamide
• 别名: 3,5-dimethyl-N-[1-methyl-2-(3-methyl-1H-pyrazol-5-yl)ethyl]-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.72029
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.7087674
• LogD (pH = 7.4): 2.7100759
• Log P: 2.7100925
• 摩尔折射率: 90.8873 cm^3
• 极化性: 34.75969 Å^3
• 极化表面积: 70.92 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: 2
• Log P: 3.55
• LOG S: -4.5
• 极化表面积: 70.92 Å^2
• 可自由旋转的化学键: 4