4-(4-{[3-(6-methoxynaphthalen-2-yl)-1H-pyrazol-4-yl]methyl}piperazin-1-yl)phenol

• ChemBase编号: 683302
• 分子式: C25H26N4O2
• 平均质量: 414.49954
• 单一同位素质量: 414.20557609
• SMILES: c1(c(n[nH]c1)c1cc2c(cc(cc2)OC)cc1)CN1CCN(c2ccc(cc2)O)CC1
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)c1n[nH]cc1CN1CCN(CC1)c1ccc(cc1)O
• InChI: InChI=1S/C25H26N4O2/c1-31-24-9-4-18-14-20(3-2-19(18)15-24)25-21(16-26-27-25)17-28-10-12-29(13-11-28)22-5-7-23(30)8-6-22/h2-9,14-16,30H,10-13,17H2,1H3,(H,26,27)
• InChIKey: QXQBUQJHCQBRHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{[3-(6-methoxynaphthalen-2-yl)-1H-pyrazol-4-yl]methyl}piperazin-1-yl)phenol
• IUPAC传统名: 4-(4-{[3-(6-methoxynaphthalen-2-yl)-1H-pyrazol-4-yl]methyl}piperazin-1-yl)phenol
• 别名: 4-(4-{[3-(6-methoxy-2-naphthyl)-1H-pyrazol-4-yl]methyl}-1-piperazinyl)phenol

理论计算性质

JChem

• Acid pKa: 10.300798
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.057892
• LogD (pH = 7.4): 3.8207154
• Log P: 4.518382
• 摩尔折射率: 124.4952 cm^3
• 极化性: 49.526077 Å^3
• 极化表面积: 64.62 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: 2
• Log P: 3.64
• LOG S: -4.36
• 极化表面积: 64.62 Å^2
• 可自由旋转的化学键: 4