N-(5-oxo-1-phenylpyrrolidin-3-yl)-5-(1H-pyrazol-1-ylmethyl)furan-2-carboxamide

• ChemBase编号: 832950
• 分子式: C19H18N4O3
• 平均质量: 350.37122
• 单一同位素质量: 350.13789046
• SMILES: N1(C(=O)CC(NC(=O)c2oc(cc2)Cn2nccc2)C1)c1ccccc1
• Canonical SMILES: O=C1CC(CN1c1ccccc1)NC(=O)c1ccc(o1)Cn1cccn1
• InChI: InChI=1S/C19H18N4O3/c24-18-11-14(12-23(18)15-5-2-1-3-6-15)21-19(25)17-8-7-16(26-17)13-22-10-4-9-20-22/h1-10,14H,11-13H2,(H,21,25)
• InChIKey: BELNFIHIDLEUPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-oxo-1-phenylpyrrolidin-3-yl)-5-(1H-pyrazol-1-ylmethyl)furan-2-carboxamide
• IUPAC传统名: N-(5-oxo-1-phenylpyrrolidin-3-yl)-5-(pyrazol-1-ylmethyl)furan-2-carboxamide
• 别名: N-(5-oxo-1-phenyl-3-pyrrolidinyl)-5-(1H-pyrazol-1-ylmethyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 14.279265
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0816312
• LogD (pH = 7.4): 1.0817478
• Log P: 1.0817492
• 摩尔折射率: 105.6959 cm^3
• 极化性: 35.660057 Å^3
• 极化表面积: 80.37 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: 1
• Log P: 0.69
• LOG S: -2.34
• 极化表面积: 80.37 Å^2
• 可自由旋转的化学键: 5