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

• ChemBase编号: 840503
• 分子式: C21H25ClN4O
• 平均质量: 384.9024
• 单一同位素质量: 384.17168912
• SMILES: c1(nn(c2c1c(Cl)ccc2)C)CN1CCN(Cc2c(CO)cccc2)CC1
• Canonical SMILES: OCc1ccccc1CN1CCN(CC1)Cc1nn(c2c1c(Cl)ccc2)C
• InChI: InChI=1S/C21H25ClN4O/c1-24-20-8-4-7-18(22)21(20)19(23-24)14-26-11-9-25(10-12-26)13-16-5-2-3-6-17(16)15-27/h2-8,27H,9-15H2,1H3
• InChIKey: HBOHWYBPNCDAMJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.946132
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6807771
• LogD (pH = 7.4): 2.3828406
• Log P: 2.85114
• 摩尔折射率: 121.593 cm^3
• 极化性: 43.708622 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: 3.46
• LOG S: -3.95
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 5