3-({4-[(3-chlorophenyl)methyl]piperazin-1-yl}methyl)-5-methoxy-1H-indazole

• ChemBase编号: 583542
• 分子式: C20H23ClN4O
• 平均质量: 370.87582
• 单一同位素质量: 370.15603906
• SMILES: c1(n[nH]c2c1cc(cc2)OC)CN1CCN(Cc2cc(Cl)ccc2)CC1
• Canonical SMILES: COc1ccc2c(c1)c(n[nH]2)CN1CCN(CC1)Cc1cccc(c1)Cl
• InChI: InChI=1S/C20H23ClN4O/c1-26-17-5-6-19-18(12-17)20(23-22-19)14-25-9-7-24(8-10-25)13-15-3-2-4-16(21)11-15/h2-6,11-12H,7-10,13-14H2,1H3,(H,22,23)
• InChIKey: NMTDCSVPLLXMLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({4-[(3-chlorophenyl)methyl]piperazin-1-yl}methyl)-5-methoxy-1H-indazole
• IUPAC传统名: 3-({4-[(3-chlorophenyl)methyl]piperazin-1-yl}methyl)-5-methoxy-1H-indazole
• 别名: 3-{[4-(3-chlorobenzyl)-1-piperazinyl]methyl}-5-methoxy-1H-indazole

理论计算性质

JChem

• Acid pKa: 12.078347
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5734173
• LogD (pH = 7.4): 3.098849
• Log P: 3.3371425
• 摩尔折射率: 106.0243 cm^3
• 极化性: 41.991062 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: 2.56
• LOG S: -3.08
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 5