N-(3-ethyl-4-methyl-1-phenyl-1H-pyrazol-5-yl)-2,3-dihydro-1-benzofuran-5-carboxamide

• ChemBase编号: 711288
• 分子式: C21H21N3O2
• 平均质量: 347.41034
• 单一同位素质量: 347.16337693
• SMILES: c1(n(nc(c1C)CC)c1ccccc1)NC(=O)c1cc2c(OCC2)cc1
• Canonical SMILES: CCc1nn(c(c1C)NC(=O)c1ccc2c(c1)CCO2)c1ccccc1
• InChI: InChI=1S/C21H21N3O2/c1-3-18-14(2)20(24(23-18)17-7-5-4-6-8-17)22-21(25)16-9-10-19-15(13-16)11-12-26-19/h4-10,13H,3,11-12H2,1-2H3,(H,22,25)
• InChIKey: QNKQLAKAZKZTAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-ethyl-4-methyl-1-phenyl-1H-pyrazol-5-yl)-2,3-dihydro-1-benzofuran-5-carboxamide
• IUPAC传统名: N-(5-ethyl-4-methyl-2-phenylpyrazol-3-yl)-2,3-dihydro-1-benzofuran-5-carboxamide
• 别名: N-(3-ethyl-4-methyl-1-phenyl-1H-pyrazol-5-yl)-2,3-dihydro-1-benzofuran-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.955228
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.467603
• LogD (pH = 7.4): 4.4677825
• Log P: 4.467785
• 摩尔折射率: 103.2389 cm^3
• 极化性: 38.936077 Å^3
• 极化表面积: 56.15 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: 1
• Log P: 3.71
• LOG S: -4.9
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 4