1-butyl-2-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-1H-1,3-benzodiazole

• ChemBase编号: 408053
• 分子式: C17H21N5
• 平均质量: 295.38214
• 单一同位素质量: 295.1796957
• SMILES: c1(nc2c(n1CCCC)cccc2)C1c2nc[nH]c2CCN1
• Canonical SMILES: CCCCn1c(nc2c1cccc2)C1NCCc2c1nc[nH]2
• InChI: InChI=1S/C17H21N5/c1-2-3-10-22-14-7-5-4-6-12(14)21-17(22)16-15-13(8-9-18-16)19-11-20-15/h4-7,11,16,18H,2-3,8-10H2,1H3,(H,19,20)
• InChIKey: QTJKQGZBZRJHKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-butyl-2-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-1H-1,3-benzodiazole
• IUPAC传统名: 1-butyl-2-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-1,3-benzodiazole
• 别名: 4-(1-butyl-1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.907554
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.400556
• LogD (pH = 7.4): 2.3155692
• Log P: 2.3735921
• 摩尔折射率: 86.552 cm^3
• 极化性: 34.601303 Å^3
• 极化表面积: 58.53 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: 2
• Log P: 1.78
• LOG S: -1.86
• 极化表面积: 58.53 Å^2
• 可自由旋转的化学键: 4