N,7-dimethyl-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]-1-benzofuran-2-carboxamide

• ChemBase编号: 318632
• 分子式: C21H19N3O2
• 平均质量: 345.39446
• 单一同位素质量: 345.14772686
• SMILES: c1(oc2c(c1)cccc2C)C(=O)N(Cc1cn(nc1)c1ccccc1)C
• Canonical SMILES: CN(C(=O)c1cc2c(o1)c(C)ccc2)Cc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C21H19N3O2/c1-15-7-6-8-17-11-19(26-20(15)17)21(25)23(2)13-16-12-22-24(14-16)18-9-4-3-5-10-18/h3-12,14H,13H2,1-2H3
• InChIKey: VIZLKBWRUPTEDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,7-dimethyl-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]-1-benzofuran-2-carboxamide
• IUPAC传统名: N,7-dimethyl-N-[(1-phenylpyrazol-4-yl)methyl]-1-benzofuran-2-carboxamide
• 别名: N,7-dimethyl-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]-1-benzofuran-2-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.6740444
• LogD (pH = 7.4): 3.6740754
• Log P: 3.6740758
• 摩尔折射率: 101.6639 cm^3
• 极化性: 39.687267 Å^3
• 极化表面积: 51.27 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: 0
• Log P: 2.65
• LOG S: -3.98
• 极化表面积: 51.27 Å^2
• 可自由旋转的化学键: 4