1-(2-methylpropyl)-5-oxo-N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]pyrrolidine-3-carboxamide

• ChemBase编号: 507863
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: N1(C(=O)CC(C1)C(=O)NCCc1c2c(n[nH]1)CCCC2)CC(C)C
• Canonical SMILES: CC(CN1CC(CC1=O)C(=O)NCCc1[nH]nc2c1CCCC2)C
• InChI: InChI=1S/C18H28N4O2/c1-12(2)10-22-11-13(9-17(22)23)18(24)19-8-7-16-14-5-3-4-6-15(14)20-21-16/h12-13H,3-11H2,1-2H3,(H,19,24)(H,20,21)
• InChIKey: RGEUEFZAZKRAQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylpropyl)-5-oxo-N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]pyrrolidine-3-carboxamide
• IUPAC传统名: 1-(2-methylpropyl)-5-oxo-N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]pyrrolidine-3-carboxamide
• 别名: 1-isobutyl-5-oxo-N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]pyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.476247
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0176626
• LogD (pH = 7.4): 1.0185324
• Log P: 1.0185435
• 摩尔折射率: 93.8049 cm^3
• 极化性: 35.57602 Å^3
• 极化表面积: 78.09 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: 2
• Log P: 2.3
• LOG S: -3.59
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 6