N-(furan-3-ylmethyl)-N-methyl-2-(1H-pyrazol-1-yl)butanamide

• ChemBase编号: 591624
• 分子式: C13H17N3O2
• 平均质量: 247.29298
• 单一同位素质量: 247.1320768
• SMILES: C(=O)(C(n1nccc1)CC)N(Cc1cocc1)C
• Canonical SMILES: CCC(C(=O)N(Cc1cocc1)C)n1cccn1
• InChI: InChI=1S/C13H17N3O2/c1-3-12(16-7-4-6-14-16)13(17)15(2)9-11-5-8-18-10-11/h4-8,10,12H,3,9H2,1-2H3
• InChIKey: IIPXKLWHLLSUIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-3-ylmethyl)-N-methyl-2-(1H-pyrazol-1-yl)butanamide
• IUPAC传统名: N-(furan-3-ylmethyl)-N-methyl-2-(pyrazol-1-yl)butanamide
• 别名: N-(3-furylmethyl)-N-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): 1.4753995
• LogD (pH = 7.4): 1.4755026
• Log P: 1.4755039
• 摩尔折射率: 78.8055 cm^3
• 极化性: 25.864641 Å^3
• 极化表面积: 51.27 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: 3
• 质子供体: 0
• Log P: 1.26
• LOG S: -2.08
• 极化表面积: 51.27 Å^2
• 可自由旋转的化学键: 5