2-[4-(3-ethyl-4-methyl-1H-pyrazole-5-carbonyl)piperazin-1-yl]-1-(morpholin-4-yl)ethan-1-one

• ChemBase编号: 710110
• 分子式: C17H27N5O3
• 平均质量: 349.42798
• 单一同位素质量: 349.21138975
• SMILES: c1([nH]nc(c1C)CC)C(=O)N1CCN(CC(=O)N2CCOCC2)CC1
• Canonical SMILES: CCc1n[nH]c(c1C)C(=O)N1CCN(CC1)CC(=O)N1CCOCC1
• InChI: InChI=1S/C17H27N5O3/c1-3-14-13(2)16(19-18-14)17(24)22-6-4-20(5-7-22)12-15(23)21-8-10-25-11-9-21/h3-12H2,1-2H3,(H,18,19)
• InChIKey: RXQUDSIWQZQHAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(3-ethyl-4-methyl-1H-pyrazole-5-carbonyl)piperazin-1-yl]-1-(morpholin-4-yl)ethan-1-one
• IUPAC传统名: 2-[4-(5-ethyl-4-methyl-2H-pyrazole-3-carbonyl)piperazin-1-yl]-1-(morpholin-4-yl)ethanone
• 别名: 4-({4-[(3-ethyl-4-methyl-1H-pyrazol-5-yl)carbonyl]piperazin-1-yl}acetyl)morpholine

理论计算性质

JChem

• 摩尔折射率: 95.5791 cm^3
• 极化性: 35.791256 Å^3
• 极化表面积: 81.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 11.702254
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.72451013
• LogD (pH = 7.4): -0.41797554
• Log P: -0.4122373

Provided by Chembridge

• 极化表面积: 81.77 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1
• Log P: -0.36
• LOG S: -2.75