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

• ChemBase编号: 552164
• 分子式: C15H17N5
• 平均质量: 267.32898
• 单一同位素质量: 267.14839557
• SMILES: c1(nc2c(n1CC)cccc2)C1c2nc[nH]c2CCN1
• Canonical SMILES: CCn1c(nc2c1cccc2)C1NCCc2c1nc[nH]2
• InChI: InChI=1S/C15H17N5/c1-2-20-12-6-4-3-5-10(12)19-15(20)14-13-11(7-8-16-14)17-9-18-13/h3-6,9,14,16H,2,7-8H2,1H3,(H,17,18)
• InChIKey: UNNZTQHOHOFEAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-2-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-1H-1,3-benzodiazole
• IUPAC传统名: 1-ethyl-2-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-1,3-benzodiazole
• 别名: 4-(1-ethyl-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): 0.4332725
• LogD (pH = 7.4): 1.348468
• Log P: 1.4065012
• 摩尔折射率: 77.427 cm^3
• 极化性: 30.910025 Å^3
• 极化表面积: 58.53 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: 0.72
• LOG S: -0.76
• 极化表面积: 58.53 Å^2
• 可自由旋转的化学键: 2