5-methoxy-N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]furan-2-carboxamide

• ChemBase编号: 367800
• 分子式: C13H17N3O3
• 平均质量: 263.29238
• 单一同位素质量: 263.12699142
• SMILES: c1(C(=O)NC(Cc2[nH]nc(c2)C)C)oc(cc1)OC
• Canonical SMILES: COc1ccc(o1)C(=O)NC(Cc1[nH]nc(c1)C)C
• InChI: InChI=1S/C13H17N3O3/c1-8(6-10-7-9(2)15-16-10)14-13(17)11-4-5-12(18-3)19-11/h4-5,7-8H,6H2,1-3H3,(H,14,17)(H,15,16)
• InChIKey: AYFTYNZCKHBXJV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.055619
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.59466654
• LogD (pH = 7.4): 0.5959749
• Log P: 0.59599173
• 摩尔折射率: 70.1937 cm^3
• 极化性: 26.301115 Å^3
• 极化表面积: 80.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.82
• LOG S: -1.82
• 极化表面积: 80.15 Å^2
• 可自由旋转的化学键: 5