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

• ChemBase编号: 631325
• 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(ccn1)C)c(nn2Cc1cc(Cl)ccc1)C
• Canonical SMILES: Clc1cccc(c1)Cn1nc(c2c1nc([nH]2)c1nccn1C)C
• InChI: InChI=1S/C16H15ClN6/c1-10-13-15(20-14(19-13)16-18-6-7-22(16)2)23(21-10)9-11-4-3-5-12(17)8-11/h3-8H,9H2,1-2H3,(H,19,20)
• InChIKey: DREKZUPYOZKLAA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.8525014
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5970314
• LogD (pH = 7.4): 2.551935
• Log P: 2.665786
• 摩尔折射率: 121.0014 cm^3
• 极化性: 33.94598 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