5-methyl-N-{4-[2-(5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)acetamido]phenyl}furan-2-carboxamide

• ChemBase编号: 721801
• 分子式: C18H18N4O4
• 平均质量: 354.35992
• 单一同位素质量: 354.13280508
• SMILES: c1(c(=O)[nH][nH]c1C)CC(=O)Nc1ccc(NC(=O)c2oc(cc2)C)cc1
• Canonical SMILES: Cc1ccc(o1)C(=O)Nc1ccc(cc1)NC(=O)Cc1c(C)[nH][nH]c1=O
• InChI: InChI=1S/C18H18N4O4/c1-10-3-8-15(26-10)18(25)20-13-6-4-12(5-7-13)19-16(23)9-14-11(2)21-22-17(14)24/h3-8H,9H2,1-2H3,(H,19,23)(H,20,25)(H2,21,22,24)
• InChIKey: WLWYCTCXFTUWJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-{4-[2-(5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)acetamido]phenyl}furan-2-carboxamide
• IUPAC传统名: 5-methyl-N-{4-[2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetamido]phenyl}furan-2-carboxamide
• 别名: 5-methyl-N-(4-{[(5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)acetyl]amino}phenyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 7.9185686
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 0.6995607
• LogD (pH = 7.4): 0.59395534
• Log P: 0.7011153
• 摩尔折射率: 109.4356 cm^3
• 极化性: 35.26024 Å^3
• 极化表面积: 112.47 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: 4
• Log P: 0.89
• LOG S: -2.55
• 极化表面积: 119.99 Å^2
• 可自由旋转的化学键: 5