N-[1-(2,3-dihydro-1H-inden-2-yl)-5-oxopyrrolidin-3-yl]-3-methyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 730742
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: c1([nH]nc(c1)C)C(=O)NC1CC(=O)N(C2Cc3c(C2)cccc3)C1
• Canonical SMILES: O=C1CC(CN1C1Cc2c(C1)cccc2)NC(=O)c1[nH]nc(c1)C
• InChI: InChI=1S/C18H20N4O2/c1-11-6-16(21-20-11)18(24)19-14-9-17(23)22(10-14)15-7-12-4-2-3-5-13(12)8-15/h2-6,14-15H,7-10H2,1H3,(H,19,24)(H,20,21)
• InChIKey: AAQBQRANEMIJDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,3-dihydro-1H-inden-2-yl)-5-oxopyrrolidin-3-yl]-3-methyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[1-(2,3-dihydro-1H-inden-2-yl)-5-oxopyrrolidin-3-yl]-5-methyl-2H-pyrazole-3-carboxamide
• 别名: N-[1-(2,3-dihydro-1H-inden-2-yl)-5-oxopyrrolidin-3-yl]-3-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.87173
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.7593674
• LogD (pH = 7.4): 0.7581255
• Log P: 0.75955504
• 摩尔折射率: 90.6377 cm^3
• 极化性: 33.98705 Å^3
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.43
• LOG S: -1.93
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 3