1-cyclopentyl-N-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 646498
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: N1(C(=O)CC(C1)C(=O)NCCCn1c(C2CC2)ccn1)C1CCCC1
• Canonical SMILES: O=C(C1CC(=O)N(C1)C1CCCC1)NCCCn1nccc1C1CC1
• InChI: InChI=1S/C19H28N4O2/c24-18-12-15(13-22(18)16-4-1-2-5-16)19(25)20-9-3-11-23-17(8-10-21-23)14-6-7-14/h8,10,14-16H,1-7,9,11-13H2,(H,20,25)
• InChIKey: BJGBHNICJNDYCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-N-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: 1-cyclopentyl-N-[3-(5-cyclopropylpyrazol-1-yl)propyl]-5-oxopyrrolidine-3-carboxamide
• 别名: 1-cyclopentyl-N-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.61471
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7067376
• LogD (pH = 7.4): 0.7070218
• Log P: 0.70702535
• 摩尔折射率: 106.5735 cm^3
• 极化性: 36.769222 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.2
• LOG S: -2.74
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 7