1-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-4-phenoxybutan-1-one

• ChemBase编号: 543781
• 分子式: C16H19N3O2
• 平均质量: 285.34096
• 单一同位素质量: 285.14772686
• SMILES: c12c([nH]cn1)CCN(C2)C(=O)CCCOc1ccccc1
• Canonical SMILES: O=C(N1CCc2c(C1)nc[nH]2)CCCOc1ccccc1
• InChI: InChI=1S/C16H19N3O2/c20-16(7-4-10-21-13-5-2-1-3-6-13)19-9-8-14-15(11-19)18-12-17-14/h1-3,5-6,12H,4,7-11H2,(H,17,18)
• InChIKey: QPNVWOWAMSYGPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-4-phenoxybutan-1-one
• IUPAC传统名: 1-{1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-4-phenoxybutan-1-one
• 别名: 5-(4-phenoxybutanoyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.444838
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.34699675
• LogD (pH = 7.4): 0.86163294
• Log P: 0.8783045
• 摩尔折射率: 80.0185 cm^3
• 极化性: 30.781836 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.48
• LOG S: -2.54
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5