4-(2-methoxyphenyl)-2-methyl-1-[(3-methyl-1H-pyrazol-5-yl)methyl]piperazine

• ChemBase编号: 566780
• 分子式: C17H24N4O
• 平均质量: 300.39866
• 单一同位素质量: 300.19501141
• SMILES: N1(c2c(OC)cccc2)CC(N(Cc2[nH]nc(c2)C)CC1)C
• Canonical SMILES: COc1ccccc1N1CCN(C(C1)C)Cc1[nH]nc(c1)C
• InChI: InChI=1S/C17H24N4O/c1-13-10-15(19-18-13)12-20-8-9-21(11-14(20)2)16-6-4-5-7-17(16)22-3/h4-7,10,14H,8-9,11-12H2,1-3H3,(H,18,19)
• InChIKey: BVDGLTQYVHPRGH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.608904
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.88426846
• LogD (pH = 7.4): 2.1555781
• Log P: 2.2673414
• 摩尔折射率: 90.1877 cm^3
• 极化性: 33.99576 Å^3
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.23
• LOG S: -2.28
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 4