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

• ChemBase编号: 660779
• 分子式: C21H38N6
• 平均质量: 374.56662
• 单一同位素质量: 374.31579525
• SMILES: c1(c(nn(c1)CCN1CCN(CC1)C)C)CN1CCN(CC1)C1CCCC1
• Canonical SMILES: CN1CCN(CC1)CCn1cc(c(n1)C)CN1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C21H38N6/c1-19-20(17-25-11-14-26(15-12-25)21-5-3-4-6-21)18-27(22-19)16-13-24-9-7-23(2)8-10-24/h18,21H,3-17H2,1-2H3
• InChIKey: ITKNCXICTDZQBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-4-({3-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]-1H-pyrazol-4-yl}methyl)piperazine
• IUPAC传统名: 1-cyclopentyl-4-({3-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-4-yl}methyl)piperazine
• 别名: 1-cyclopentyl-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): -4.336515
• LogD (pH = 7.4): -0.9602391
• Log P: 1.5414584
• 摩尔折射率: 124.6281 cm^3
• 极化性: 44.052605 Å^3
• 极化表面积: 30.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.2
• LOG S: -1.95
• 极化表面积: 30.78 Å^2
• 可自由旋转的化学键: 6