N-[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]-1-propyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 576859
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1(C(=O)NC2CC(=O)N(C2)CCc2ccccc2)n(ncc1)CCC
• Canonical SMILES: CCCn1nccc1C(=O)NC1CC(=O)N(C1)CCc1ccccc1
• InChI: InChI=1S/C19H24N4O2/c1-2-11-23-17(8-10-20-23)19(25)21-16-13-18(24)22(14-16)12-9-15-6-4-3-5-7-15/h3-8,10,16H,2,9,11-14H2,1H3,(H,21,25)
• InChIKey: OPOPQJXRPMOXKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]-1-propyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]-2-propylpyrazole-3-carboxamide
• 别名: N-[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]-1-propyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.507653
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5315213
• LogD (pH = 7.4): 1.5315355
• Log P: 1.5315357
• 摩尔折射率: 107.555 cm^3
• 极化性: 36.54982 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: 1.09
• LOG S: -2.61
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 7