1-({3-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]-1H-pyrazol-4-yl}methyl)-4-(prop-2-en-1-yl)piperazine

• ChemBase编号: 638763
• 分子式: C19H34N6
• 平均质量: 346.51346
• 单一同位素质量: 346.28449512
• SMILES: c1(c(nn(c1)CCN1CCN(CC1)C)C)CN1CCN(CC1)CC=C
• Canonical SMILES: C=CCN1CCN(CC1)Cc1cn(nc1C)CCN1CCN(CC1)C
• InChI: InChI=1S/C19H34N6/c1-4-5-22-10-12-24(13-11-22)16-19-17-25(20-18(19)2)15-14-23-8-6-21(3)7-9-23/h4,17H,1,5-16H2,2-3H3
• InChIKey: JXUPBCGXJNWSIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({3-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]-1H-pyrazol-4-yl}methyl)-4-(prop-2-en-1-yl)piperazine
• IUPAC传统名: 1-({3-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-4-yl}methyl)-4-(prop-2-en-1-yl)piperazine
• 别名: 1-allyl-4-({3-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]-1H-pyrazol-4-yl}methyl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -4.122707
• LogD (pH = 7.4): -0.6026921
• Log P: 0.9180063
• 摩尔折射率: 117.3776 cm^3
• 极化性: 40.85979 Å^3
• 极化表面积: 30.78 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: 5
• 质子供体: 0
• Log P: 0.59
• LOG S: -1.22
• 极化表面积: 30.78 Å^2
• 可自由旋转的化学键: 7