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

• ChemBase编号: 443511
• 分子式: C13H13N5
• 平均质量: 239.27582
• 单一同位素质量: 239.11709544
• SMILES: c1(C2c3nc[nH]c3CCN2)nc2c([nH]1)cccc2
• Canonical SMILES: C1Cc2[nH]cnc2C(N1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C13H13N5/c1-2-4-9-8(3-1)17-13(18-9)12-11-10(5-6-14-12)15-7-16-11/h1-4,7,12,14H,5-6H2,(H,15,16)(H,17,18)
• InChIKey: LGNDUFGMTRPVII-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.245879
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.14993899
• LogD (pH = 7.4): 0.7688432
• Log P: 0.82601714
• 摩尔折射率: 67.7817 cm^3
• 极化性: 27.302118 Å^3
• 极化表面积: 69.39 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 0.17
• LOG S: -1.4
• 极化表面积: 69.39 Å^2
• 可自由旋转的化学键: 1