N-[(1-cyclooctylpyrrolidin-3-yl)methyl]-2-(5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)acetamide

• ChemBase编号: 839047
• 分子式: C19H32N4O2
• 平均质量: 348.48298
• 单一同位素质量: 348.25252628
• SMILES: c1(c(=O)[nH][nH]c1C)CC(=O)NCC1CN(CC1)C1CCCCCCC1
• Canonical SMILES: O=C(Cc1c(C)[nH][nH]c1=O)NCC1CCN(C1)C1CCCCCCC1
• InChI: InChI=1S/C19H32N4O2/c1-14-17(19(25)22-21-14)11-18(24)20-12-15-9-10-23(13-15)16-7-5-3-2-4-6-8-16/h15-16H,2-13H2,1H3,(H,20,24)(H2,21,22,25)
• InChIKey: AATYJBUGQLFEKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclooctylpyrrolidin-3-yl)methyl]-2-(5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)acetamide
• IUPAC传统名: N-[(1-cyclooctylpyrrolidin-3-yl)methyl]-2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetamide
• 别名: N-[(1-cyclooctylpyrrolidin-3-yl)methyl]-2-(5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 7.917661
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.2781532
• LogD (pH = 7.4): -1.090631
• Log P: -0.49149823
• 摩尔折射率: 110.5886 cm^3
• 极化性: 38.379658 Å^3
• 极化表面积: 73.47 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: 3
• 质子供体: 3
• Log P: 3.12
• LOG S: -4.41
• 极化表面积: 80.99 Å^2
• 可自由旋转的化学键: 5