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

• ChemBase编号: 568792
• 分子式: C18H18FN5O
• 平均质量: 339.3668232
• 单一同位素质量: 339.14953844
• SMILES: n1c2c([nH]c1c1cc(F)ccc1)CCN(C(=O)C(n1cncc1)C)C2
• Canonical SMILES: Fc1cccc(c1)c1nc2c([nH]1)CCN(C2)C(=O)C(n1cncc1)C
• InChI: InChI=1S/C18H18FN5O/c1-12(24-8-6-20-11-24)18(25)23-7-5-15-16(10-23)22-17(21-15)13-3-2-4-14(19)9-13/h2-4,6,8-9,11-12H,5,7,10H2,1H3,(H,21,22)
• InChIKey: SXBQLVNFGQYHBO-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]-2-(1H-imidazol-1-yl)propan-1-one
• IUPAC传统名: 1-[2-(3-fluorophenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-2-(imidazol-1-yl)propan-1-one
• 别名: 2-(3-fluorophenyl)-5-[2-(1H-imidazol-1-yl)propanoyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.658754
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.62041086
• LogD (pH = 7.4): 1.2920107
• Log P: 1.3517443
• 摩尔折射率: 101.7643 cm^3
• 极化性: 35.010273 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.64
• LOG S: -3.08
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 3