2-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methoxy]-1-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}ethan-1-one

• ChemBase编号: 865613
• 分子式: C16H16FN5O2
• 平均质量: 329.3289432
• 单一同位素质量: 329.128803
• SMILES: n1c([nH]c2c1cc(cc2)F)COCC(=O)N1Cc2c([nH]cn2)CC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)COCC(=O)N1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C16H16FN5O2/c17-10-1-2-12-13(5-10)21-15(20-12)7-24-8-16(23)22-4-3-11-14(6-22)19-9-18-11/h1-2,5,9H,3-4,6-8H2,(H,18,19)(H,20,21)
• InChIKey: OTKRIXGBWHUSII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methoxy]-1-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}ethan-1-one
• IUPAC传统名: 2-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methoxy]-1-{1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}ethanone
• 别名: 5-{[(5-fluoro-1H-benzimidazol-2-yl)methoxy]acetyl}-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.235056
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.71617645
• LogD (pH = 7.4): -0.12952556
• Log P: -0.111794904
• 摩尔折射率: 84.1219 cm^3
• 极化性: 32.96296 Å^3
• 极化表面积: 86.9 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: 4
• 质子供体: 2
• Log P: 1.2
• LOG S: -2.63
• 极化表面积: 86.9 Å^2
• 可自由旋转的化学键: 4