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

• ChemBase编号: 846527
• 分子式: C15H17FN4O
• 平均质量: 288.3200832
• 单一同位素质量: 288.1386394
• SMILES: n1c2c([nH]c1c1cc(F)ccc1)CCN(C2)CCC(=O)N
• Canonical SMILES: NC(=O)CCN1CCc2c(C1)nc([nH]2)c1cccc(c1)F
• InChI: InChI=1S/C15H17FN4O/c16-11-3-1-2-10(8-11)15-18-12-4-6-20(7-5-14(17)21)9-13(12)19-15/h1-3,8H,4-7,9H2,(H2,17,21)(H,18,19)
• InChIKey: MRDURWFPGJDSTR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 0.42
• LOG S: -1.66
• 极化表面积: 75.01 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 2

JChem

• 摩尔折射率: 88.255 cm^3
• 极化性: 30.04415 Å^3
• 极化表面积: 75.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 12.171472
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.8117665
• LogD (pH = 7.4): 0.01970294
• Log P: 0.68435824