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

• ChemBase编号: 314442
• 分子式: C16H15ClN6
• 平均质量: 326.7835
• 单一同位素质量: 326.10467219
• SMILES: c12c([nH]c(n1)c1n(cnc1)C)c(nn2Cc1c(Cl)cccc1)C
• Canonical SMILES: Clc1ccccc1Cn1nc(c2c1nc([nH]2)c1cncn1C)C
• InChI: InChI=1S/C16H15ClN6/c1-10-14-16(20-15(19-14)13-7-18-9-22(13)2)23(21-10)8-11-5-3-4-6-12(11)17/h3-7,9H,8H2,1-2H3,(H,19,20)
• InChIKey: HALBABGRXNSCAL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.603912
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9496249
• LogD (pH = 7.4): 2.1791499
• Log P: 2.2082422
• 摩尔折射率: 110.9135 cm^3
• 极化性: 34.61232 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: 3.37
• LOG S: -4.46
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 3