2-{1-[(2-chlorophenyl)methyl]-1H,4H-pyrazolo[3,4-d]imidazol-5-yl}-1-methyl-1H-imidazole

• ChemBase编号: 854979
• 分子式: C15H13ClN6
• 平均质量: 312.75692
• 单一同位素质量: 312.08902213
• SMILES: c12nc([nH]c1cnn2Cc1c(Cl)cccc1)c1n(ccn1)C
• Canonical SMILES: Clc1ccccc1Cn1ncc2c1nc([nH]2)c1nccn1C
• InChI: InChI=1S/C15H13ClN6/c1-21-7-6-17-15(21)13-19-12-8-18-22(14(12)20-13)9-10-4-2-3-5-11(10)16/h2-8H,9H2,1H3,(H,19,20)
• InChIKey: WREHNQYNVSRKEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-chlorophenyl)methyl]-1H,4H-pyrazolo[3,4-d]imidazol-5-yl}-1-methyl-1H-imidazole
• IUPAC传统名: 2-{1-[(2-chlorophenyl)methyl]-4H-pyrazolo[3,4-d]imidazol-5-yl}-1-methylimidazole
• 别名: 1-(2-chlorobenzyl)-5-(1-methyl-1H-imidazol-2-yl)-1,4-dihydroimidazo[4,5-c]pyrazole

理论计算性质

JChem

• Acid pKa: 7.9725165
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4661076
• LogD (pH = 7.4): 2.4444723
• Log P: 2.534416
• 摩尔折射率: 116.4099 cm^3
• 极化性: 32.190914 Å^3
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.1
• LOG S: -4.13
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 3