N-methyl-2-(1-methylpyrrolidin-2-yl)-N-[2-(1H-pyrazol-1-yl)ethyl]acetamide

• ChemBase编号: 827588
• 分子式: C13H22N4O
• 平均质量: 250.33998
• 单一同位素质量: 250.17936134
• SMILES: C(=O)(CC1N(CCC1)C)N(CCn1nccc1)C
• Canonical SMILES: CN1CCCC1CC(=O)N(CCn1cccn1)C
• InChI: InChI=1S/C13H22N4O/c1-15-7-3-5-12(15)11-13(18)16(2)9-10-17-8-4-6-14-17/h4,6,8,12H,3,5,7,9-11H2,1-2H3
• InChIKey: SREZWVJINZRIAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(1-methylpyrrolidin-2-yl)-N-[2-(1H-pyrazol-1-yl)ethyl]acetamide
• IUPAC传统名: N-methyl-2-(1-methylpyrrolidin-2-yl)-N-[2-(pyrazol-1-yl)ethyl]acetamide
• 别名: N-methyl-2-(1-methylpyrrolidin-2-yl)-N-[2-(1H-pyrazol-1-yl)ethyl]acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.156309
• LogD (pH = 7.4): -1.909196
• Log P: 0.2407205
• 摩尔折射率: 82.5913 cm^3
• 极化性: 27.5588 Å^3
• 极化表面积: 41.37 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: 0
• Log P: -0.05
• LOG S: -2.29
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5