N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-3-(5-methyl-1H-pyrazol-1-yl)propanamide

• ChemBase编号: 404668
• 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)NC(=O)CCn1nccc1C)C1CCCCCC1
• Canonical SMILES: O=C(NC1CC(=O)N(C1)C1CCCCCC1)CCn1nccc1C
• InChI: InChI=1S/C18H28N4O2/c1-14-8-10-19-22(14)11-9-17(23)20-15-12-18(24)21(13-15)16-6-4-2-3-5-7-16/h8,10,15-16H,2-7,9,11-13H2,1H3,(H,20,23)
• InChIKey: IWBPYIRFKSGSMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-3-(5-methyl-1H-pyrazol-1-yl)propanamide
• IUPAC传统名: N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-3-(5-methylpyrazol-1-yl)propanamide
• 别名: N-(1-cycloheptyl-5-oxo-3-pyrrolidinyl)-3-(5-methyl-1H-pyrazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.542376
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.219499
• LogD (pH = 7.4): 1.2198787
• Log P: 1.2198836
• 摩尔折射率: 103.33 cm^3
• 极化性: 35.655186 Å^3
• 极化表面积: 67.23 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: 4
• 质子供体: 1
• Log P: 2.93
• LOG S: -3.63
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5