1-{[2-methyl-4-(1H-pyrazol-1-yl)phenyl]methyl}-4-(pyrrolidin-3-yl)piperazine

• ChemBase编号: 817977
• 分子式: C19H27N5
• 平均质量: 325.45118
• 单一同位素质量: 325.22664589
• SMILES: n1(nccc1)c1cc(c(CN2CCN(CC2)C2CCNC2)cc1)C
• Canonical SMILES: Cc1cc(ccc1CN1CCN(CC1)C1CNCC1)n1cccn1
• InChI: InChI=1S/C19H27N5/c1-16-13-18(24-8-2-6-21-24)4-3-17(16)15-22-9-11-23(12-10-22)19-5-7-20-14-19/h2-4,6,8,13,19-20H,5,7,9-12,14-15H2,1H3
• InChIKey: RYYPHNJVUKGQKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-methyl-4-(1H-pyrazol-1-yl)phenyl]methyl}-4-(pyrrolidin-3-yl)piperazine
• IUPAC传统名: 1-{[2-methyl-4-(pyrazol-1-yl)phenyl]methyl}-4-(pyrrolidin-3-yl)piperazine
• 别名: 1-[2-methyl-4-(1H-pyrazol-1-yl)benzyl]-4-pyrrolidin-3-ylpiperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.9934404
• LogD (pH = 7.4): -1.9847225
• Log P: 1.9448005
• 摩尔折射率: 99.3447 cm^3
• 极化性: 38.902946 Å^3
• 极化表面积: 36.33 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: 4
• 质子供体: 1
• Log P: 0.8
• LOG S: -1.25
• 极化表面积: 36.33 Å^2
• 可自由旋转的化学键: 4