N-(1-methyl-2-oxopyrrolidin-3-yl)-3-(5-methylfuran-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 643644
• 分子式: C14H16N4O3
• 平均质量: 288.30184
• 单一同位素质量: 288.12224039
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)NC1C(=O)N(CC1)C
• Canonical SMILES: O=C1N(C)CCC1NC(=O)c1[nH]nc(c1)c1ccc(o1)C
• InChI: InChI=1S/C14H16N4O3/c1-8-3-4-12(21-8)10-7-11(17-16-10)13(19)15-9-5-6-18(2)14(9)20/h3-4,7,9H,5-6H2,1-2H3,(H,15,19)(H,16,17)
• InChIKey: LBDXQSJZQYEJBP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.683852
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.2168639
• LogD (pH = 7.4): -0.2380561
• Log P: -0.21658514
• 摩尔折射率: 76.2447 cm^3
• 极化性: 29.290712 Å^3
• 极化表面积: 91.23 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: 4
• 质子供体: 2
• Log P: 1.93
• LOG S: -3.53
• 极化表面积: 91.23 Å^2
• 可自由旋转的化学键: 3