1-(3-methoxyphenyl)-2,2-dimethyl-4-(1H-pyrazole-4-carbonyl)piperazine

• ChemBase编号: 690269
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: N1(C(=O)c2c[nH]nc2)CC(N(c2cc(OC)ccc2)CC1)(C)C
• Canonical SMILES: COc1cccc(c1)N1CCN(CC1(C)C)C(=O)c1c[nH]nc1
• InChI: InChI=1S/C17H22N4O2/c1-17(2)12-20(16(22)13-10-18-19-11-13)7-8-21(17)14-5-4-6-15(9-14)23-3/h4-6,9-11H,7-8,12H2,1-3H3,(H,18,19)
• InChIKey: GKKOMRBPRDVHLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methoxyphenyl)-2,2-dimethyl-4-(1H-pyrazole-4-carbonyl)piperazine
• IUPAC传统名: 1-(3-methoxyphenyl)-2,2-dimethyl-4-(1H-pyrazole-4-carbonyl)piperazine
• 别名: 1-(3-methoxyphenyl)-2,2-dimethyl-4-(1H-pyrazol-4-ylcarbonyl)piperazine

理论计算性质

JChem

• Acid pKa: 9.967746
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8527614
• LogD (pH = 7.4): 1.8519732
• Log P: 1.8531425
• 摩尔折射率: 90.686 cm^3
• 极化性: 33.55605 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.09
• LOG S: -2.42
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 3