N,1-diethyl-N-[3-(morpholin-4-yl)propyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 361059
• 分子式: C15H26N4O2
• 平均质量: 294.39254
• 单一同位素质量: 294.20557609
• SMILES: c1(C(=O)N(CCCN2CCOCC2)CC)cn(nc1)CC
• Canonical SMILES: CCN(C(=O)c1cnn(c1)CC)CCCN1CCOCC1
• InChI: InChI=1S/C15H26N4O2/c1-3-18(7-5-6-17-8-10-21-11-9-17)15(20)14-12-16-19(4-2)13-14/h12-13H,3-11H2,1-2H3
• InChIKey: VLNGIDVNQZNWTK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.07559
• LogD (pH = 7.4): 0.16901365
• Log P: 0.27281803
• 摩尔折射率: 95.2894 cm^3
• 极化性: 31.655144 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.05
• LOG S: -0.59
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 5