2,2-dimethyl-N-(1-{1-[2-(2-oxopyrrolidin-1-yl)propanoyl]piperidin-4-yl}-1H-pyrazol-5-yl)propanamide

• ChemBase编号: 548054
• 分子式: C20H31N5O3
• 平均质量: 389.49184
• 单一同位素质量: 389.24268988
• SMILES: c1(n(ncc1)C1CCN(C(=O)C(N2C(=O)CCC2)C)CC1)NC(=O)C(C)(C)C
• Canonical SMILES: O=C(C(N1CCCC1=O)C)N1CCC(CC1)n1nccc1NC(=O)C(C)(C)C
• InChI: InChI=1S/C20H31N5O3/c1-14(24-11-5-6-17(24)26)18(27)23-12-8-15(9-13-23)25-16(7-10-21-25)22-19(28)20(2,3)4/h7,10,14-15H,5-6,8-9,11-13H2,1-4H3,(H,22,28)
• InChIKey: QHSLLWRROKNXGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethyl-N-(1-{1-[2-(2-oxopyrrolidin-1-yl)propanoyl]piperidin-4-yl}-1H-pyrazol-5-yl)propanamide
• IUPAC传统名: 2,2-dimethyl-N-(2-{1-[2-(2-oxopyrrolidin-1-yl)propanoyl]piperidin-4-yl}pyrazol-3-yl)propanamide
• 别名: 2,2-dimethyl-N-(1-{1-[2-(2-oxo-1-pyrrolidinyl)propanoyl]-4-piperidinyl}-1H-pyrazol-5-yl)propanamide

理论计算性质

JChem

• Acid pKa: 13.3784485
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.69543034
• LogD (pH = 7.4): 0.6955028
• Log P: 0.6955042
• 摩尔折射率: 117.5918 cm^3
• 极化性: 40.645153 Å^3
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.33
• LOG S: -3.85
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 5