1-ethyl-3-methyl-N-[4-(5-methylfuran-2-amido)phenyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 383756
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: c1(C(=O)Nc2ccc(NC(=O)c3oc(cc3)C)cc2)c(nn(c1)CC)C
• Canonical SMILES: CCn1nc(c(c1)C(=O)Nc1ccc(cc1)NC(=O)c1ccc(o1)C)C
• InChI: InChI=1S/C19H20N4O3/c1-4-23-11-16(13(3)22-23)18(24)20-14-6-8-15(9-7-14)21-19(25)17-10-5-12(2)26-17/h5-11H,4H2,1-3H3,(H,20,24)(H,21,25)
• InChIKey: NMISINYOMYXRKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-methyl-N-[4-(5-methylfuran-2-amido)phenyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-ethyl-3-methyl-N-[4-(5-methylfuran-2-amido)phenyl]pyrazole-4-carboxamide
• 别名: 1-ethyl-3-methyl-N-{4-[(5-methyl-2-furoyl)amino]phenyl}-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.925536
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3327355
• LogD (pH = 7.4): 2.3328476
• Log P: 2.3328617
• 摩尔折射率: 112.9091 cm^3
• 极化性: 36.387047 Å^3
• 极化表面积: 89.16 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: 4
• 质子供体: 2
• Log P: 1.97
• LOG S: -3.45
• 极化表面积: 89.16 Å^2
• 可自由旋转的化学键: 5