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

• ChemBase编号: 680163
• 分子式: C13H17N3O2
• 平均质量: 247.29298
• 单一同位素质量: 247.1320768
• SMILES: c1(n(ncc1)C)C(NC(=O)c1c(cco1)C)CC
• Canonical SMILES: CCC(c1ccnn1C)NC(=O)c1occc1C
• InChI: InChI=1S/C13H17N3O2/c1-4-10(11-5-7-14-16(11)3)15-13(17)12-9(2)6-8-18-12/h5-8,10H,4H2,1-3H3,(H,15,17)
• InChIKey: SXUQWWSLZAEVHK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.643524
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.6325595
• LogD (pH = 7.4): 1.6326606
• Log P: 1.6326619
• 摩尔折射率: 79.8015 cm^3
• 极化性: 25.507677 Å^3
• 极化表面积: 60.06 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: 1
• Log P: 1.49
• LOG S: -2.28
• 极化表面积: 60.06 Å^2
• 可自由旋转的化学键: 4