(1-methyl-4-{[3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}piperazin-2-yl)methanol

• ChemBase编号: 750597
• 分子式: C17H24N4O
• 平均质量: 300.39866
• 单一同位素质量: 300.19501141
• SMILES: N1(C(CN(Cc2cc(Cn3nccc3)ccc2)CC1)CO)C
• Canonical SMILES: OCC1CN(CCN1C)Cc1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C17H24N4O/c1-19-8-9-20(13-17(19)14-22)11-15-4-2-5-16(10-15)12-21-7-3-6-18-21/h2-7,10,17,22H,8-9,11-14H2,1H3
• InChIKey: PTUVPQVYRQBCLD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.072547
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4080883
• LogD (pH = 7.4): 0.3658056
• Log P: 1.2837604
• 摩尔折射率: 100.1293 cm^3
• 极化性: 34.32466 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: 4
• 质子供体: 1
• Log P: 0.47
• LOG S: -0.78
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 5