3-(azocan-1-yl)-N-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-N-methylpropanamide

• ChemBase编号: 617810
• 分子式: C20H36N4O
• 平均质量: 348.52604
• 单一同位素质量: 348.28891179
• SMILES: c1(c(n(nc1C)C(C)C)C)CN(C(=O)CCN1CCCCCCC1)C
• Canonical SMILES: CN(C(=O)CCN1CCCCCCC1)Cc1c(C)nn(c1C)C(C)C
• InChI: InChI=1S/C20H36N4O/c1-16(2)24-18(4)19(17(3)21-24)15-22(5)20(25)11-14-23-12-9-7-6-8-10-13-23/h16H,6-15H2,1-5H3
• InChIKey: ZPEPJRNXWKQBAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(azocan-1-yl)-N-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-N-methylpropanamide
• IUPAC传统名: 3-(azocan-1-yl)-N-[(1-isopropyl-3,5-dimethylpyrazol-4-yl)methyl]-N-methylpropanamide
• 别名: 3-azocan-1-yl-N-[(1-isopropyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-methylpropanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.9262062
• LogD (pH = 7.4): -0.075516246
• Log P: 2.541726
• 摩尔折射率: 116.1563 cm^3
• 极化性: 40.206074 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.36
• LOG S: -4.61
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6