1-methyl-4-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]-2-phenylpiperazine

• ChemBase编号: 501110
• 分子式: C22H26N4
• 平均质量: 346.46864
• 单一同位素质量: 346.21574685
• SMILES: c1(c(nn(c1)C)c1ccccc1)CN1CC(N(CC1)C)c1ccccc1
• Canonical SMILES: Cn1nc(c(c1)CN1CCN(C(C1)c1ccccc1)C)c1ccccc1
• InChI: InChI=1S/C22H26N4/c1-24-13-14-26(17-21(24)18-9-5-3-6-10-18)16-20-15-25(2)23-22(20)19-11-7-4-8-12-19/h3-12,15,21H,13-14,16-17H2,1-2H3
• InChIKey: XUJYHUKVWYMCSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]-2-phenylpiperazine
• IUPAC传统名: 1-methyl-4-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-2-phenylpiperazine
• 别名: 1-methyl-4-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]-2-phenylpiperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9425796
• LogD (pH = 7.4): 2.632407
• Log P: 4.006938
• 摩尔折射率: 118.6012 cm^3
• 极化性: 42.927605 Å^3
• 极化表面积: 24.3 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: 0
• Log P: 2.38
• LOG S: -2.75
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 4