3-{4-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl}phenol

• ChemBase编号: 784872
• 分子式: C18H26N4O
• 平均质量: 314.42524
• 单一同位素质量: 314.21066147
• SMILES: c1(c(n(nc1)CCC)C)CN1CCN(c2cc(O)ccc2)CC1
• Canonical SMILES: CCCn1ncc(c1C)CN1CCN(CC1)c1cccc(c1)O
• InChI: InChI=1S/C18H26N4O/c1-3-7-22-15(2)16(13-19-22)14-20-8-10-21(11-9-20)17-5-4-6-18(23)12-17/h4-6,12-13,23H,3,7-11,14H2,1-2H3
• InChIKey: CNGRFLPKGSIKEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl}phenol
• IUPAC传统名: 3-{4-[(5-methyl-1-propylpyrazol-4-yl)methyl]piperazin-1-yl}phenol
• 别名: 3-{4-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl}phenol

理论计算性质

JChem

• Acid pKa: 9.771203
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9160708
• LogD (pH = 7.4): 2.5292108
• Log P: 2.8560688
• 摩尔折射率: 106.4559 cm^3
• 极化性: 35.684547 Å^3
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.0
• LOG S: -2.19
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 5