1-[2-(3-fluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-3-(1H-1,2,3,4-tetrazol-1-yl)propan-1-one

• ChemBase编号: 612867
• 分子式: C16H16FN7O
• 平均质量: 341.3429432
• 单一同位素质量: 341.14003639
• SMILES: n1c2c([nH]c1c1cc(F)ccc1)CCN(C(=O)CCn1nnnc1)C2
• Canonical SMILES: Fc1cccc(c1)c1nc2c([nH]1)CCN(C2)C(=O)CCn1cnnn1
• InChI: InChI=1S/C16H16FN7O/c17-12-3-1-2-11(8-12)16-19-13-4-6-23(9-14(13)20-16)15(25)5-7-24-10-18-21-22-24/h1-3,8,10H,4-7,9H2,(H,19,20)
• InChIKey: PFCVQSJBKCHKPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3-fluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-3-(1H-1,2,3,4-tetrazol-1-yl)propan-1-one
• IUPAC传统名: 1-[2-(3-fluorophenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-3-(1,2,3,4-tetrazol-1-yl)propan-1-one
• 别名: 2-(3-fluorophenyl)-5-[3-(1H-tetrazol-1-yl)propanoyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.658764
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.08309572
• LogD (pH = 7.4): 0.29075813
• Log P: 0.2942526
• 摩尔折射率: 111.5949 cm^3
• 极化性: 33.32483 Å^3
• 极化表面积: 92.59 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: 5
• 质子供体: 1
• Log P: 1.03
• LOG S: -2.57
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 4