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

• ChemBase编号: 794997
• 分子式: C20H20N4O2
• 平均质量: 348.3984
• 单一同位素质量: 348.1586259
• SMILES: c1(C(=O)NC2CC(=O)N(Cc3c4c(ccc3)cccc4)C2)n(ncc1)C
• Canonical SMILES: O=C1CC(CN1Cc1cccc2c1cccc2)NC(=O)c1ccnn1C
• InChI: InChI=1S/C20H20N4O2/c1-23-18(9-10-21-23)20(26)22-16-11-19(25)24(13-16)12-15-7-4-6-14-5-2-3-8-17(14)15/h2-10,16H,11-13H2,1H3,(H,22,26)
• InChIKey: MHBQSOAKQSBMLV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.527016
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3530055
• LogD (pH = 7.4): 1.3530207
• Log P: 1.3530209
• 摩尔折射率: 109.9776 cm^3
• 极化性: 38.516106 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.64
• LOG S: -3.92
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4