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

• ChemBase编号: 494112
• 分子式: C21H20FN3O2
• 平均质量: 365.4008032
• 单一同位素质量: 365.15395512
• SMILES: n1c2c([nH]c1c1cc(F)ccc1)CCN(C2)C(=O)CCc1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)CCC(=O)N1CCc2c(C1)nc([nH]2)c1cccc(c1)F
• InChI: InChI=1S/C21H20FN3O2/c22-16-3-1-2-15(12-16)21-23-18-10-11-25(13-19(18)24-21)20(27)9-6-14-4-7-17(26)8-5-14/h1-5,7-8,12,26H,6,9-11,13H2,(H,23,24)
• InChIKey: CMBOJOFRRMPCLS-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-(4-hydroxyphenyl)propan-1-one
• IUPAC传统名: 1-[2-(3-fluorophenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-3-(4-hydroxyphenyl)propan-1-one
• 别名: 4-{3-[2-(3-fluorophenyl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]-3-oxopropyl}phenol

理论计算性质

JChem

• Acid pKa: 9.502254
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7673428
• LogD (pH = 7.4): 2.9716728
• Log P: 2.9785423
• 摩尔折射率: 111.2238 cm^3
• 极化性: 38.783363 Å^3
• 极化表面积: 69.22 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: 3
• 质子供体: 2
• Log P: 3.02
• LOG S: -3.86
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 4