5-[2-(4-methyl-1H-imidazol-5-yl)-1H-imidazol-1-yl]-4,5,6,7-tetrahydro-1H-indazole

• ChemBase编号: 756702
• 分子式: C14H16N6
• 平均质量: 268.31704
• 单一同位素质量: 268.14364454
• SMILES: c1(c2c(nc[nH]2)C)n(C2Cc3c([nH]nc3)CC2)ccn1
• Canonical SMILES: Cc1nc[nH]c1c1nccn1C1CCc2c(C1)cn[nH]2
• InChI: InChI=1S/C14H16N6/c1-9-13(17-8-16-9)14-15-4-5-20(14)11-2-3-12-10(6-11)7-18-19-12/h4-5,7-8,11H,2-3,6H2,1H3,(H,16,17)(H,18,19)
• InChIKey: AMFBWDJGXKCBCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(4-methyl-1H-imidazol-5-yl)-1H-imidazol-1-yl]-4,5,6,7-tetrahydro-1H-indazole
• IUPAC传统名: 5-[2-(5-methyl-3H-imidazol-4-yl)imidazol-1-yl]-4,5,6,7-tetrahydro-1H-indazole
• 别名: 5'-methyl-1-(4,5,6,7-tetrahydro-1H-indazol-5-yl)-1H,3'H-2,4'-biimidazole

理论计算性质

JChem

• Acid pKa: 12.185467
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.1002279
• LogD (pH = 7.4): 0.648033
• Log P: 0.6617596
• 摩尔折射率: 87.1022 cm^3
• 极化性: 28.78667 Å^3
• 极化表面积: 75.18 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.44
• LOG S: -2.39
• 极化表面积: 75.18 Å^2
• 可自由旋转的化学键: 2