N-ethyl-N-[(5-methylfuran-2-yl)methyl]-2-(1H-pyrazol-1-yl)butanamide

• ChemBase编号: 474476
• 分子式: C15H21N3O2
• 平均质量: 275.34614
• 单一同位素质量: 275.16337693
• SMILES: C(=O)(C(n1nccc1)CC)N(Cc1oc(cc1)C)CC
• Canonical SMILES: CCC(C(=O)N(Cc1ccc(o1)C)CC)n1cccn1
• InChI: InChI=1S/C15H21N3O2/c1-4-14(18-10-6-9-16-18)15(19)17(5-2)11-13-8-7-12(3)20-13/h6-10,14H,4-5,11H2,1-3H3
• InChIKey: ZQCOXNBIGAIVTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[(5-methylfuran-2-yl)methyl]-2-(1H-pyrazol-1-yl)butanamide
• IUPAC传统名: N-ethyl-N-[(5-methylfuran-2-yl)methyl]-2-(pyrazol-1-yl)butanamide
• 别名: N-ethyl-N-[(5-methyl-2-furyl)methyl]-2-(1H-pyrazol-1-yl)butanamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.9517698
• LogD (pH = 7.4): 1.9518731
• Log P: 1.9518744
• 摩尔折射率: 88.5813 cm^3
• 极化性: 29.464285 Å^3
• 极化表面积: 51.27 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: 0
• Log P: 2.25
• LOG S: -3.13
• 极化表面积: 51.27 Å^2
• 可自由旋转的化学键: 6