methyl[(1-methyl-1H-pyrazol-4-yl)methyl]({2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl}methyl)amine

• ChemBase编号: 603078
• 分子式: C20H31N5O
• 平均质量: 357.49304
• 单一同位素质量: 357.25286064
• SMILES: c1(cn(nc1)C)CN(Cc1c(OCCN2CCN(CC2)C)cccc1)C
• Canonical SMILES: CN(Cc1ccccc1OCCN1CCN(CC1)C)Cc1cnn(c1)C
• InChI: InChI=1S/C20H31N5O/c1-22-8-10-25(11-9-22)12-13-26-20-7-5-4-6-19(20)17-23(2)15-18-14-21-24(3)16-18/h4-7,14,16H,8-13,15,17H2,1-3H3
• InChIKey: GZQVIRZNKWOAEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(1-methyl-1H-pyrazol-4-yl)methyl]({2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl}methyl)amine
• IUPAC传统名: methyl({2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl}methyl)[(1-methylpyrazol-4-yl)methyl]amine
• 别名: N-methyl-1-{2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl}-N-[(1-methyl-1H-pyrazol-4-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.6025178
• LogD (pH = 7.4): 0.6753625
• Log P: 1.7750686
• 摩尔折射率: 118.6491 cm^3
• 极化性: 41.438065 Å^3
• 极化表面积: 36.77 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.79
• LOG S: -1.47
• 极化表面积: 36.77 Å^2
• 可自由旋转的化学键: 8