N-[1-(1-methyl-1H-pyrazol-4-yl)propyl]-1-(morpholin-4-yl)cyclohexane-1-carboxamide

• ChemBase编号: 843781
• 分子式: C18H30N4O2
• 平均质量: 334.4564
• 单一同位素质量: 334.23687622
• SMILES: c1(cn(nc1)C)C(NC(=O)C1(N2CCOCC2)CCCCC1)CC
• Canonical SMILES: CCC(c1cnn(c1)C)NC(=O)C1(CCCCC1)N1CCOCC1
• InChI: InChI=1S/C18H30N4O2/c1-3-16(15-13-19-21(2)14-15)20-17(23)18(7-5-4-6-8-18)22-9-11-24-12-10-22/h13-14,16H,3-12H2,1-2H3,(H,20,23)
• InChIKey: XUGUJUDAIRJTSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-methyl-1H-pyrazol-4-yl)propyl]-1-(morpholin-4-yl)cyclohexane-1-carboxamide
• IUPAC传统名: N-[1-(1-methylpyrazol-4-yl)propyl]-1-(morpholin-4-yl)cyclohexane-1-carboxamide
• 别名: N-[1-(1-methyl-1H-pyrazol-4-yl)propyl]-1-(4-morpholinyl)cyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.80845
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8721124
• LogD (pH = 7.4): 1.9240406
• Log P: 1.985234
• 摩尔折射率: 105.3789 cm^3
• 极化性: 36.650127 Å^3
• 极化表面积: 59.39 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: 5
• 质子供体: 1
• Log P: 2.11
• LOG S: -2.69
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4