N-ethyl-5-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-[2-(1H-pyrazol-1-yl)ethyl]furan-2-carboxamide

• ChemBase编号: 390491
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: c1(C(=O)N(CCn2nccc2)CC)oc(C#CC(O)(C)C)cc1
• Canonical SMILES: CCN(C(=O)c1ccc(o1)C#CC(O)(C)C)CCn1cccn1
• InChI: InChI=1S/C17H21N3O3/c1-4-19(12-13-20-11-5-10-18-20)16(21)15-7-6-14(23-15)8-9-17(2,3)22/h5-7,10-11,22H,4,12-13H2,1-3H3
• InChIKey: PBZCGFJYDZEBIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-5-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-[2-(1H-pyrazol-1-yl)ethyl]furan-2-carboxamide
• IUPAC传统名: N-ethyl-5-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-[2-(pyrazol-1-yl)ethyl]furan-2-carboxamide
• 别名: N-ethyl-5-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-[2-(1H-pyrazol-1-yl)ethyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 13.583872
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2413882
• LogD (pH = 7.4): 1.2415189
• Log P: 1.2415208
• 摩尔折射率: 96.444 cm^3
• 极化性: 32.55743 Å^3
• 极化表面积: 71.5 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.0
• LOG S: -3.21
• 极化表面积: 71.5 Å^2
• 可自由旋转的化学键: 7