5-(4-methylphenyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 759236
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: c1(n[nH]c(c1)c1ccc(cc1)C)C(=O)NCCCN1C(=O)CCC1
• Canonical SMILES: Cc1ccc(cc1)c1[nH]nc(c1)C(=O)NCCCN1CCCC1=O
• InChI: InChI=1S/C18H22N4O2/c1-13-5-7-14(8-6-13)15-12-16(21-20-15)18(24)19-9-3-11-22-10-2-4-17(22)23/h5-8,12H,2-4,9-11H2,1H3,(H,19,24)(H,20,21)
• InChIKey: IHASFKIZBZJOKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-methylphenyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(4-methylphenyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1H-pyrazole-3-carboxamide
• 别名: 5-(4-methylphenyl)-N-[3-(2-oxo-1-pyrrolidinyl)propyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.100899
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3506379
• LogD (pH = 7.4): 1.3423948
• Log P: 1.3507459
• 摩尔折射率: 93.4544 cm^3
• 极化性: 36.05102 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: 0.71
• LOG S: -2.19
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 6