({3-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]-1H-pyrazol-4-yl}methyl)[(2-methylphenyl)methyl]amine

• ChemBase编号: 536071
• 分子式: C20H31N5
• 平均质量: 341.49364
• 单一同位素质量: 341.25794602
• SMILES: n1n(cc(c1C)CNCc1c(C)cccc1)CCN1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)CCn1cc(c(n1)C)CNCc1ccccc1C
• InChI: InChI=1S/C20H31N5/c1-17-6-4-5-7-19(17)14-21-15-20-16-25(22-18(20)2)13-12-24-10-8-23(3)9-11-24/h4-7,16,21H,8-15H2,1-3H3
• InChIKey: DNPNKOQIBICTQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({3-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]-1H-pyrazol-4-yl}methyl)[(2-methylphenyl)methyl]amine
• IUPAC传统名: ({3-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-4-yl}methyl)[(2-methylphenyl)methyl]amine
• 别名: (2-methylbenzyl)({3-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]-1H-pyrazol-4-yl}methyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.3842397
• LogD (pH = 7.4): 0.013372262
• Log P: 2.1944835
• 摩尔折射率: 116.5239 cm^3
• 极化性: 40.62407 Å^3
• 极化表面积: 36.33 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.6
• LOG S: -1.2
• 极化表面积: 36.33 Å^2
• 可自由旋转的化学键: 7