N-[1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-3-yl]-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 536768
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: c1(cc(n[nH]1)C(C)C)C(=O)NC1CC(=O)N(Cc2c3c(ccc2)cccc3)C1
• Canonical SMILES: O=C1CC(CN1Cc1cccc2c1cccc2)NC(=O)c1[nH]nc(c1)C(C)C
• InChI: InChI=1S/C22H24N4O2/c1-14(2)19-11-20(25-24-19)22(28)23-17-10-21(27)26(13-17)12-16-8-5-7-15-6-3-4-9-18(15)16/h3-9,11,14,17H,10,12-13H2,1-2H3,(H,23,28)(H,24,25)
• InChIKey: LSOPLCZBPFKTIV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.746839
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.604109
• LogD (pH = 7.4): 2.6023338
• Log P: 2.604237
• 摩尔折射率: 108.5545 cm^3
• 极化性: 42.202248 Å^3
• 极化表面积: 78.09 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: 3
• 质子供体: 2
• Log P: 1.92
• LOG S: -3.58
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 5