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

• ChemBase编号: 658104
• 分子式: C14H19N3O2
• 平均质量: 261.31956
• 单一同位素质量: 261.14772686
• SMILES: c1(c(oc(c1)C)C)C(=O)NCCc1c([nH]nc1C)C
• Canonical SMILES: Cc1cc(c(o1)C)C(=O)NCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C14H19N3O2/c1-8-7-13(11(4)19-8)14(18)15-6-5-12-9(2)16-17-10(12)3/h7H,5-6H2,1-4H3,(H,15,18)(H,16,17)
• InChIKey: KJSQDZZZRPLWCI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.501511
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.2317868
• LogD (pH = 7.4): 1.2351372
• Log P: 1.2351801
• 摩尔折射率: 75.6421 cm^3
• 极化性: 27.19235 Å^3
• 极化表面积: 70.92 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: 2
• Log P: 2.18
• LOG S: -2.97
• 极化表面积: 70.92 Å^2
• 可自由旋转的化学键: 4