2-methyl-N-[1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]-1-benzofuran-5-carboxamide

• ChemBase编号: 357565
• 分子式: C22H21N3O2
• 平均质量: 359.42104
• 单一同位素质量: 359.16337693
• SMILES: c1(c(n(nc1)c1ccccc1)C)C(NC(=O)c1cc2cc(oc2cc1)C)C
• Canonical SMILES: Cc1oc2c(c1)cc(cc2)C(=O)NC(c1cnn(c1C)c1ccccc1)C
• InChI: InChI=1S/C22H21N3O2/c1-14-11-18-12-17(9-10-21(18)27-14)22(26)24-15(2)20-13-23-25(16(20)3)19-7-5-4-6-8-19/h4-13,15H,1-3H3,(H,24,26)
• InChIKey: OJOOVZCNBQACNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]-1-benzofuran-5-carboxamide
• IUPAC传统名: 2-methyl-N-[1-(5-methyl-1-phenylpyrazol-4-yl)ethyl]-1-benzofuran-5-carboxamide
• 别名: 2-methyl-N-[1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]-1-benzofuran-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.7983885
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.8325806
• LogD (pH = 7.4): 3.8326735
• Log P: 3.832675
• 摩尔折射率: 106.5667 cm^3
• 极化性: 41.44088 Å^3
• 极化表面积: 60.06 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: 4
• 质子供体: 1
• Log P: 4.47
• LOG S: -6.3
• 极化表面积: 60.06 Å^2
• 可自由旋转的化学键: 4