3-(5-methylfuran-2-yl)-N-(5-oxo-1-phenylpyrrolidin-3-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 472380
• 分子式: C19H18N4O3
• 平均质量: 350.37122
• 单一同位素质量: 350.13789046
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)NC1CC(=O)N(C1)c1ccccc1
• Canonical SMILES: Cc1ccc(o1)c1n[nH]c(c1)C(=O)NC1CN(C(=O)C1)c1ccccc1
• InChI: InChI=1S/C19H18N4O3/c1-12-7-8-17(26-12)15-10-16(22-21-15)19(25)20-13-9-18(24)23(11-13)14-5-3-2-4-6-14/h2-8,10,13H,9,11H2,1H3,(H,20,25)(H,21,22)
• InChIKey: XLQBYRQFHWVYDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-methylfuran-2-yl)-N-(5-oxo-1-phenylpyrrolidin-3-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(5-methylfuran-2-yl)-N-(5-oxo-1-phenylpyrrolidin-3-yl)-2H-pyrazole-3-carboxamide
• 别名: 3-(5-methyl-2-furyl)-N-(5-oxo-1-phenyl-3-pyrrolidinyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.691044
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4659629
• LogD (pH = 7.4): 1.44511
• Log P: 1.4662371
• 摩尔折射率: 95.7812 cm^3
• 极化性: 37.00175 Å^3
• 极化表面积: 91.23 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: 2
• Log P: 1.12
• LOG S: -2.71
• 极化表面积: 91.23 Å^2
• 可自由旋转的化学键: 4