N-ethyl-2-[4-(1-ethyl-1H-pyrazole-3-carbonyl)piperazin-1-yl]acetamide

• ChemBase编号: 491301
• 分子式: C14H23N5O2
• 平均质量: 293.36472
• 单一同位素质量: 293.185175
• SMILES: c1(nn(cc1)CC)C(=O)N1CCN(CC(=O)NCC)CC1
• Canonical SMILES: CCNC(=O)CN1CCN(CC1)C(=O)c1ccn(n1)CC
• InChI: InChI=1S/C14H23N5O2/c1-3-15-13(20)11-17-7-9-18(10-8-17)14(21)12-5-6-19(4-2)16-12/h5-6H,3-4,7-11H2,1-2H3,(H,15,20)
• InChIKey: GXHKCQNOQXHZBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-[4-(1-ethyl-1H-pyrazole-3-carbonyl)piperazin-1-yl]acetamide
• IUPAC传统名: N-ethyl-2-[4-(1-ethylpyrazole-3-carbonyl)piperazin-1-yl]acetamide
• 别名: N-ethyl-2-{4-[(1-ethyl-1H-pyrazol-3-yl)carbonyl]-1-piperazinyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.057881
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6832106
• LogD (pH = 7.4): -0.4632664
• Log P: -0.45959914
• 摩尔折射率: 91.812 cm^3
• 极化性: 30.360523 Å^3
• 极化表面积: 70.47 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: 4
• 质子供体: 1
• Log P: -1.12
• LOG S: -1.69
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 5