N-[1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-3-yl]-1-propyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 593078
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: c1(C(=O)NC2CC(=O)N(Cc3c4c(ccc3)cccc4)C2)n(ncc1)CCC
• Canonical SMILES: CCCn1nccc1C(=O)NC1CN(C(=O)C1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C22H24N4O2/c1-2-12-26-20(10-11-23-26)22(28)24-18-13-21(27)25(15-18)14-17-8-5-7-16-6-3-4-9-19(16)17/h3-11,18H,2,12-15H2,1H3,(H,24,28)
• InChIKey: HXEZPZZFUPNIJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-3-yl]-1-propyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-3-yl]-2-propylpyrazole-3-carboxamide
• 别名: N-[1-(1-naphthylmethyl)-5-oxopyrrolidin-3-yl]-1-propyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.50765
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.232337
• LogD (pH = 7.4): 2.232351
• Log P: 2.2323513
• 摩尔折射率: 119.2502 cm^3
• 极化性: 42.202248 Å^3
• 极化表面积: 67.23 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: 1
• Log P: 1.83
• LOG S: -3.51
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6