N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-methoxyfuran-2-carboxamide

• ChemBase编号: 509912
• 分子式: C12H15N3O3
• 平均质量: 249.2658
• 单一同位素质量: 249.11134136
• SMILES: c1(c(n(nc1)C)C)CNC(=O)c1oc(cc1)OC
• Canonical SMILES: COc1ccc(o1)C(=O)NCc1cnn(c1C)C
• InChI: InChI=1S/C12H15N3O3/c1-8-9(7-14-15(8)2)6-13-12(16)10-4-5-11(17-3)18-10/h4-5,7H,6H2,1-3H3,(H,13,16)
• InChIKey: XWVHFPKJYQYBHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-methoxyfuran-2-carboxamide
• IUPAC传统名: N-[(1,5-dimethylpyrazol-4-yl)methyl]-5-methoxyfuran-2-carboxamide
• 别名: N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-methoxy-2-furamide

理论计算性质

JChem

• Acid pKa: 13.896296
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.39108342
• LogD (pH = 7.4): 0.39131993
• Log P: 0.39132306
• 摩尔折射率: 76.8062 cm^3
• 极化性: 24.395708 Å^3
• 极化表面积: 69.29 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: 4
• 质子供体: 1
• Log P: 0.4
• LOG S: -1.36
• 极化表面积: 69.29 Å^2
• 可自由旋转的化学键: 4