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

• ChemBase编号: 507911
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: c1(cc(n[nH]1)C(C)C)C(=O)NC1CC(=O)N(C2Cc3c(C2)cccc3)C1
• Canonical SMILES: O=C1CC(CN1C1Cc2c(C1)cccc2)NC(=O)c1[nH]nc(c1)C(C)C
• InChI: InChI=1S/C20H24N4O2/c1-12(2)17-10-18(23-22-17)20(26)21-15-9-19(25)24(11-15)16-7-13-5-3-4-6-14(13)8-16/h3-6,10,12,15-16H,7-9,11H2,1-2H3,(H,21,26)(H,22,23)
• InChIKey: FQXDYGNBFINEOV-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-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[1-(2,3-dihydro-1H-inden-2-yl)-5-oxopyrrolidin-3-yl]-5-isopropyl-2H-pyrazole-3-carboxamide
• 别名: N-[1-(2,3-dihydro-1H-inden-2-yl)-5-oxopyrrolidin-3-yl]-3-isopropyl-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): 2.002949
• LogD (pH = 7.4): 2.001174
• Log P: 2.0030773
• 摩尔折射率: 99.8391 cm^3
• 极化性: 37.661495 Å^3
• 极化表面积: 78.09 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: 3
• 质子供体: 2
• Log P: 1.31
• LOG S: -2.89
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 4