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

• ChemBase编号: 737297
• 分子式: C17H19N3O2
• 平均质量: 297.35166
• 单一同位素质量: 297.14772686
• SMILES: c1(oc2c(c1)cccc2)C(=O)N(CCc1c([nH]nc1C)C)C
• Canonical SMILES: CN(C(=O)c1cc2c(o1)cccc2)CCc1c(C)[nH]nc1C
• InChI: InChI=1S/C17H19N3O2/c1-11-14(12(2)19-18-11)8-9-20(3)17(21)16-10-13-6-4-5-7-15(13)22-16/h4-7,10H,8-9H2,1-3H3,(H,18,19)
• InChIKey: HOZKELNYYPHLJK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.186694
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.9952197
• LogD (pH = 7.4): 1.9985697
• Log P: 1.9986125
• 摩尔折射率: 86.4446 cm^3
• 极化性: 32.994324 Å^3
• 极化表面积: 62.13 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: 1.57
• LOG S: -4.28
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 4