3-{5-[(5-propylfuran-2-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}phenol

• ChemBase编号: 630997
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: c12C(N(Cc3oc(cc3)CCC)CCc1[nH]cn2)c1cc(O)ccc1
• Canonical SMILES: CCCc1ccc(o1)CN1CCc2c(C1c1cccc(c1)O)nc[nH]2
• InChI: InChI=1S/C20H23N3O2/c1-2-4-16-7-8-17(25-16)12-23-10-9-18-19(22-13-21-18)20(23)14-5-3-6-15(24)11-14/h3,5-8,11,13,20,24H,2,4,9-10,12H2,1H3,(H,21,22)
• InChIKey: HSXYRQILMOENEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[(5-propylfuran-2-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}phenol
• IUPAC传统名: 3-{5-[(5-propylfuran-2-yl)methyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridin-4-yl}phenol
• 别名: 3-{5-[(5-propyl-2-furyl)methyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-4-yl}phenol

理论计算性质

JChem

• Acid pKa: 9.385714
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.27415
• LogD (pH = 7.4): 3.1310828
• Log P: 3.1930687
• 摩尔折射率: 97.9478 cm^3
• 极化性: 37.320477 Å^3
• 极化表面积: 65.29 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: 4
• 质子供体: 2
• Log P: 2.39
• LOG S: -3.12
• 极化表面积: 65.29 Å^2
• 可自由旋转的化学键: 5