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

• ChemBase编号: 606864
• 分子式: C19H21N3O2
• 平均质量: 323.38894
• 单一同位素质量: 323.16337693
• SMILES: n1(c2c(c3oc(C(=O)N(C)C)cc3)ccc(c2)C)nc(cc1C)C
• Canonical SMILES: Cc1ccc(c(c1)n1nc(cc1C)C)c1ccc(o1)C(=O)N(C)C
• InChI: InChI=1S/C19H21N3O2/c1-12-6-7-15(16(10-12)22-14(3)11-13(2)20-22)17-8-9-18(24-17)19(23)21(4)5/h6-11H,1-5H3
• InChIKey: TYOXIKDZDAWIEY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.8275883
• LogD (pH = 7.4): 2.8288665
• Log P: 2.8288827
• 摩尔折射率: 95.4785 cm^3
• 极化性: 37.048622 Å^3
• 极化表面积: 51.27 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.79
• LOG S: -4.79
• 极化表面积: 51.27 Å^2
• 可自由旋转的化学键: 3