6-methoxy-3-({4-[(2-methylphenyl)methyl]piperazin-1-yl}methyl)-1H-indazole

• ChemBase编号: 683202
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: c1(n[nH]c2c1ccc(c2)OC)CN1CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: COc1ccc2c(c1)[nH]nc2CN1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C21H26N4O/c1-16-5-3-4-6-17(16)14-24-9-11-25(12-10-24)15-21-19-8-7-18(26-2)13-20(19)22-23-21/h3-8,13H,9-12,14-15H2,1-2H3,(H,22,23)
• InChIKey: MBGWJVWLTIZQDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-3-({4-[(2-methylphenyl)methyl]piperazin-1-yl}methyl)-1H-indazole
• IUPAC传统名: 6-methoxy-3-({4-[(2-methylphenyl)methyl]piperazin-1-yl}methyl)-1H-indazole
• 别名: 6-methoxy-3-{[4-(2-methylbenzyl)-1-piperazinyl]methyl}-1H-indazole

理论计算性质

JChem

• Acid pKa: 12.373624
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5289424
• LogD (pH = 7.4): 2.3008437
• Log P: 3.246519
• 摩尔折射率: 106.2607 cm^3
• 极化性: 41.93974 Å^3
• 极化表面积: 44.39 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: 2.43
• LOG S: -2.82
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 5