1-{[3-(6-methoxynaphthalen-2-yl)-1H-pyrazol-4-yl]methyl}-4-(pyridin-3-ylmethyl)piperazine

• ChemBase编号: 327217
• 分子式: C25H27N5O
• 平均质量: 413.51478
• 单一同位素质量: 413.22156051
• SMILES: c1(c(n[nH]c1)c1cc2c(cc(cc2)OC)cc1)CN1CCN(Cc2cnccc2)CC1
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)c1n[nH]cc1CN1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C25H27N5O/c1-31-24-7-6-20-13-22(5-4-21(20)14-24)25-23(16-27-28-25)18-30-11-9-29(10-12-30)17-19-3-2-8-26-15-19/h2-8,13-16H,9-12,17-18H2,1H3,(H,27,28)
• InChIKey: DIPLQSFKHDMHOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(6-methoxynaphthalen-2-yl)-1H-pyrazol-4-yl]methyl}-4-(pyridin-3-ylmethyl)piperazine
• IUPAC传统名: 1-{[3-(6-methoxynaphthalen-2-yl)-1H-pyrazol-4-yl]methyl}-4-(pyridin-3-ylmethyl)piperazine
• 别名: 1-{[3-(6-methoxy-2-naphthyl)-1H-pyrazol-4-yl]methyl}-4-(3-pyridinylmethyl)piperazine

理论计算性质

JChem

• Acid pKa: 14.460045
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9415369
• LogD (pH = 7.4): 2.7119558
• Log P: 3.437628
• 摩尔折射率: 124.4715 cm^3
• 极化性: 50.283607 Å^3
• 极化表面积: 57.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.67
• LOG S: -2.49
• 极化表面积: 57.28 Å^2
• 可自由旋转的化学键: 5