{5-[1-({8-methylimidazo[1,2-a]pyridin-2-yl}methyl)-1H-imidazol-2-yl]furan-2-yl}methanol

• ChemBase编号: 742810
• 分子式: C17H16N4O2
• 平均质量: 308.33454
• 单一同位素质量: 308.12732577
• SMILES: c12n(cc(n1)Cn1c(c3oc(cc3)CO)ncc1)cccc2C
• Canonical SMILES: OCc1ccc(o1)c1nccn1Cc1cn2c(n1)c(C)ccc2
• InChI: InChI=1S/C17H16N4O2/c1-12-3-2-7-20-9-13(19-16(12)20)10-21-8-6-18-17(21)15-5-4-14(11-22)23-15/h2-9,22H,10-11H2,1H3
• InChIKey: OPGGREHXZBDVHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {5-[1-({8-methylimidazo[1,2-a]pyridin-2-yl}methyl)-1H-imidazol-2-yl]furan-2-yl}methanol
• IUPAC传统名: {5-[1-({8-methylimidazo[1,2-a]pyridin-2-yl}methyl)imidazol-2-yl]furan-2-yl}methanol
• 别名: (5-{1-[(8-methylimidazo[1,2-a]pyridin-2-yl)methyl]-1H-imidazol-2-yl}-2-furyl)methanol

理论计算性质

JChem

• Acid pKa: 13.705295
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.60159963
• LogD (pH = 7.4): 1.3928369
• Log P: 1.4217901
• 摩尔折射率: 97.1054 cm^3
• 极化性: 32.821762 Å^3
• 极化表面积: 68.49 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: 4
• 质子供体: 1
• Log P: 0.48
• LOG S: -1.86
• 极化表面积: 68.49 Å^2
• 可自由旋转的化学键: 4