N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-methyl-5-propyl-1-benzofuran-2-carboxamide

• ChemBase编号: 492237
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: c1(c(c2c(o1)ccc(c2)CCC)C)C(=O)NCCc1c([nH]nc1C)C
• Canonical SMILES: CCCc1ccc2c(c1)c(C)c(o2)C(=O)NCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C20H25N3O2/c1-5-6-15-7-8-18-17(11-15)12(2)19(25-18)20(24)21-10-9-16-13(3)22-23-14(16)4/h7-8,11H,5-6,9-10H2,1-4H3,(H,21,24)(H,22,23)
• InChIKey: UYMQTJJNTOPTQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-methyl-5-propyl-1-benzofuran-2-carboxamide
• IUPAC传统名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-methyl-5-propyl-1-benzofuran-2-carboxamide
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-methyl-5-propyl-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.829703
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.6875234
• LogD (pH = 7.4): 3.6908736
• Log P: 3.6909165
• 摩尔折射率: 100.8323 cm^3
• 极化性: 38.365147 Å^3
• 极化表面积: 70.92 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.54
• LOG S: -6.27
• 极化表面积: 70.92 Å^2
• 可自由旋转的化学键: 4