3-methyl-N-[5-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 444631
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: c1([nH]nc(c1)C)C(=O)NC1CC(=O)N(C1)CCCc1ccccc1
• Canonical SMILES: O=C1CC(CN1CCCc1ccccc1)NC(=O)c1[nH]nc(c1)C
• InChI: InChI=1S/C18H22N4O2/c1-13-10-16(21-20-13)18(24)19-15-11-17(23)22(12-15)9-5-8-14-6-3-2-4-7-14/h2-4,6-7,10,15H,5,8-9,11-12H2,1H3,(H,19,24)(H,20,21)
• InChIKey: OYZSVXAUUBUIJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-[5-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-methyl-N-[5-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]-2H-pyrazole-3-carboxamide
• 别名: 3-methyl-N-[5-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.871731
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1042805
• LogD (pH = 7.4): 1.1030385
• Log P: 1.1044681
• 摩尔折射率: 92.2589 cm^3
• 极化性: 34.7124 Å^3
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.74
• LOG S: -2.21
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 6