N,1-diethyl-3-(2-methylpropyl)-N-[2-(morpholin-4-yl)ethyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 864014
• 分子式: C18H32N4O2
• 平均质量: 336.47228
• 单一同位素质量: 336.25252628
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)N(CCN1CCOCC1)CC
• Canonical SMILES: CCN(C(=O)c1cc(nn1CC)CC(C)C)CCN1CCOCC1
• InChI: InChI=1S/C18H32N4O2/c1-5-21(8-7-20-9-11-24-12-10-20)18(23)17-14-16(13-15(3)4)19-22(17)6-2/h14-15H,5-13H2,1-4H3
• InChIKey: GLRIFIHFDUEOHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-diethyl-3-(2-methylpropyl)-N-[2-(morpholin-4-yl)ethyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: N,2-diethyl-5-(2-methylpropyl)-N-[2-(morpholin-4-yl)ethyl]pyrazole-3-carboxamide
• 别名: N,1-diethyl-3-isobutyl-N-[2-(4-morpholinyl)ethyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9758392
• LogD (pH = 7.4): 1.6736684
• Log P: 1.6963532
• 摩尔折射率: 108.6695 cm^3
• 极化性: 37.09149 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.88
• LOG S: -2.4
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 8