5-methoxy-N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}furan-2-carboxamide

• ChemBase编号: 654193
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: n1(c(c(cn1)C(NC(=O)c1oc(cc1)OC)C)C)c1c(C)cccc1
• Canonical SMILES: COc1ccc(o1)C(=O)NC(c1cnn(c1C)c1ccccc1C)C
• InChI: InChI=1S/C19H21N3O3/c1-12-7-5-6-8-16(12)22-14(3)15(11-20-22)13(2)21-19(23)17-9-10-18(24-4)25-17/h5-11,13H,1-4H3,(H,21,23)
• InChIKey: RQPAJPFBRAXXIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}furan-2-carboxamide
• IUPAC传统名: 5-methoxy-N-{1-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]ethyl}furan-2-carboxamide
• 别名: 5-methoxy-N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}-2-furamide

理论计算性质

JChem

• Acid pKa: 14.009813
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9791842
• LogD (pH = 7.4): 2.9792767
• Log P: 2.9792778
• 摩尔折射率: 95.7245 cm^3
• 极化性: 36.43242 Å^3
• 极化表面积: 69.29 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: 5
• 质子供体: 1
• Log P: 3.29
• LOG S: -5.56
• 极化表面积: 69.29 Å^2
• 可自由旋转的化学键: 4