1-(2,2-dimethoxyethyl)-4-(3-methyl-1H-pyrazole-5-carbonyl)piperazine

• ChemBase编号: 701491
• 分子式: C13H22N4O3
• 平均质量: 282.33878
• 单一同位素质量: 282.16919058
• SMILES: c1(C(=O)N2CCN(CC(OC)OC)CC2)[nH]nc(c1)C
• Canonical SMILES: COC(CN1CCN(CC1)C(=O)c1[nH]nc(c1)C)OC
• InChI: InChI=1S/C13H22N4O3/c1-10-8-11(15-14-10)13(18)17-6-4-16(5-7-17)9-12(19-2)20-3/h8,12H,4-7,9H2,1-3H3,(H,14,15)
• InChIKey: OSKWLOQHGVEOQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,2-dimethoxyethyl)-4-(3-methyl-1H-pyrazole-5-carbonyl)piperazine
• IUPAC传统名: 1-(2,2-dimethoxyethyl)-4-(5-methyl-2H-pyrazole-3-carbonyl)piperazine
• 别名: 1-(2,2-dimethoxyethyl)-4-[(3-methyl-1H-pyrazol-5-yl)carbonyl]piperazine

理论计算性质

JChem

• Acid pKa: 9.845545
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1533251
• LogD (pH = 7.4): -0.32852054
• Log P: -0.29415983
• 摩尔折射率: 75.9609 cm^3
• 极化性: 28.711851 Å^3
• 极化表面积: 70.69 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: 5
• 质子供体: 1
• Log P: -1.34
• LOG S: -1.43
• 极化表面积: 70.69 Å^2
• 可自由旋转的化学键: 5