3-(azocan-1-yl)-N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methylpropanamide

• ChemBase编号: 856109
• 分子式: C18H32N4O
• 平均质量: 320.47288
• 单一同位素质量: 320.25761166
• SMILES: c1(C(N(C(=O)CCN2CCCCCCC2)C)C)c([nH]nc1C)C
• Canonical SMILES: O=C(N(C(c1c(C)n[nH]c1C)C)C)CCN1CCCCCCC1
• InChI: InChI=1S/C18H32N4O/c1-14-18(15(2)20-19-14)16(3)21(4)17(23)10-13-22-11-8-6-5-7-9-12-22/h16H,5-13H2,1-4H3,(H,19,20)
• InChIKey: RWPLJKMSCFZBFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(azocan-1-yl)-N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methylpropanamide
• IUPAC传统名: 3-(azocan-1-yl)-N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methylpropanamide
• 别名: 3-azocan-1-yl-N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methylpropanamide

理论计算性质

JChem

• Acid pKa: 15.012288
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3993825
• LogD (pH = 7.4): -0.47305927
• Log P: 2.061242
• 摩尔折射率: 96.1917 cm^3
• 极化性: 36.602097 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: 2.81
• LOG S: -3.94
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5