N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide

• ChemBase编号: 595272
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: N1(C(=O)CC(C1)NC(=O)CCc1n[nH]c2c1CCCC2)CC(C)(C)C
• Canonical SMILES: O=C(NC1CC(=O)N(C1)CC(C)(C)C)CCc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C19H30N4O2/c1-19(2,3)12-23-11-13(10-18(23)25)20-17(24)9-8-16-14-6-4-5-7-15(14)21-22-16/h13H,4-12H2,1-3H3,(H,20,24)(H,21,22)
• InChIKey: QWMHJAIOWMHUPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide
• IUPAC传统名: N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide
• 别名: N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.240339
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7325015
• LogD (pH = 7.4): 1.7326933
• Log P: 1.7326958
• 摩尔折射率: 97.7059 cm^3
• 极化性: 37.414165 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: 1.84
• LOG S: -3.3
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 6