4-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-1-methyl-2-phenylpiperazine

• ChemBase编号: 544400
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: n1(ncc(c1)CN1CC(N(CC1)C)c1ccccc1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)CN1CCN(C(C1)c1ccccc1)C
• InChI: InChI=1S/C22H26N4O/c1-24-12-13-25(17-21(24)19-8-4-3-5-9-19)15-18-14-23-26(16-18)20-10-6-7-11-22(20)27-2/h3-11,14,16,21H,12-13,15,17H2,1-2H3
• InChIKey: AYJZZAUNNOQUAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-1-methyl-2-phenylpiperazine
• IUPAC传统名: 4-{[1-(2-methoxyphenyl)pyrazol-4-yl]methyl}-1-methyl-2-phenylpiperazine
• 别名: 4-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-1-methyl-2-phenylpiperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.78964645
• LogD (pH = 7.4): 2.5635846
• Log P: 3.4741497
• 摩尔折射率: 109.7585 cm^3
• 极化性: 42.936005 Å^3
• 极化表面积: 33.53 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: 0
• Log P: 2.77
• LOG S: -3.2
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 5