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

• ChemBase编号: 496855
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: c12C(N(Cc3nc([nH]c3)CCCC)CCc1[nH]cn2)c1cc(O)ccc1
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1CCc2c(C1c1cccc(c1)O)nc[nH]2
• InChI: InChI=1S/C20H25N5O/c1-2-3-7-18-21-11-15(24-18)12-25-9-8-17-19(23-13-22-17)20(25)14-5-4-6-16(26)10-14/h4-6,10-11,13,20,26H,2-3,7-9,12H2,1H3,(H,21,24)(H,22,23)
• InChIKey: HYLUOXCJZNQNFI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 80.83 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 3
• Log P: 0.71
• LOG S: -1.79

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 9.38627
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.8478752
• LogD (pH = 7.4): 2.5220282
• Log P: 2.6419096
• 摩尔折射率: 101.9844 cm^3
• 极化性: 39.112114 Å^3
• 极化表面积: 80.83 Å^2