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

• ChemBase编号: 671831
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: c1(c(nn(c1)CC=C)C)CN1CCN(c2c(OCC)cccc2)CC1
• Canonical SMILES: C=CCn1nc(c(c1)CN1CCN(CC1)c1ccccc1OCC)C
• InChI: InChI=1S/C20H28N4O/c1-4-10-24-16-18(17(3)21-24)15-22-11-13-23(14-12-22)19-8-6-7-9-20(19)25-5-2/h4,6-9,16H,1,5,10-15H2,2-3H3
• InChIKey: WGEHWIYHQUGMFR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4079297
• LogD (pH = 7.4): 2.9167302
• Log P: 3.1424992
• 摩尔折射率: 115.0187 cm^3
• 极化性: 39.28575 Å^3
• 极化表面积: 33.53 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: 3
• 质子供体: 0
• Log P: 2.98
• LOG S: -3.21
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 7