2-butyl-4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-1H-imidazole

• ChemBase编号: 714162
• 分子式: C13H19N5
• 平均质量: 245.32346
• 单一同位素质量: 245.16404563
• SMILES: c12C(c3nc([nH]c3)CCCC)NCCc2[nH]cn1
• Canonical SMILES: CCCCc1[nH]cc(n1)C1NCCc2c1nc[nH]2
• InChI: InChI=1S/C13H19N5/c1-2-3-4-11-15-7-10(18-11)13-12-9(5-6-14-13)16-8-17-12/h7-8,13-14H,2-6H2,1H3,(H,15,18)(H,16,17)
• InChIKey: AYUSTCGBTHFGSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-butyl-4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-1H-imidazole
• IUPAC传统名: 2-butyl-4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-1H-imidazole
• 别名: 4-(2-butyl-1H-imidazol-4-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.723728
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.5345645
• LogD (pH = 7.4): 1.0279967
• Log P: 1.1423323
• 摩尔折射率: 70.2464 cm^3
• 极化性: 27.074509 Å^3
• 极化表面积: 69.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 0.44
• LOG S: -0.35
• 极化表面积: 69.39 Å^2
• 可自由旋转的化学键: 4