N-ethyl-2-{4-[(1-ethyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl}acetamide

• ChemBase编号: 734055
• 分子式: C14H25N5O
• 平均质量: 279.3812
• 单一同位素质量: 279.20591045
• SMILES: c1(cn(nc1)CC)CN1CCN(CC(=O)NCC)CC1
• Canonical SMILES: CCNC(=O)CN1CCN(CC1)Cc1cnn(c1)CC
• InChI: InChI=1S/C14H25N5O/c1-3-15-14(20)12-18-7-5-17(6-8-18)10-13-9-16-19(4-2)11-13/h9,11H,3-8,10,12H2,1-2H3,(H,15,20)
• InChIKey: FMTJMGREQJIMTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-{4-[(1-ethyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl}acetamide
• IUPAC传统名: N-ethyl-2-{4-[(1-ethylpyrazol-4-yl)methyl]piperazin-1-yl}acetamide
• 别名: N-ethyl-2-{4-[(1-ethyl-1H-pyrazol-4-yl)methyl]-1-piperazinyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.4205475
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6992921
• LogD (pH = 7.4): -0.34399924
• Log P: -0.20204511
• 摩尔折射率: 91.8549 cm^3
• 极化性: 30.843357 Å^3
• 极化表面积: 53.4 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: 4
• 质子供体: 1
• Log P: -0.34
• LOG S: -2.26
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 6