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

• ChemBase编号: 455611
• 分子式: C22H23N5O
• 平均质量: 373.45092
• 单一同位素质量: 373.19026038
• SMILES: c1(nc2c(n1CC)cccc2)CN1C(c2c([nH]cn2)CC1)c1cc(O)ccc1
• Canonical SMILES: CCn1c(CN2CCc3c(C2c2cccc(c2)O)nc[nH]3)nc2c1cccc2
• InChI: InChI=1S/C22H23N5O/c1-2-27-19-9-4-3-8-17(19)25-20(27)13-26-11-10-18-21(24-14-23-18)22(26)15-6-5-7-16(28)12-15/h3-9,12,14,22,28H,2,10-11,13H2,1H3,(H,23,24)
• InChIKey: JIJNRJVPKZWYFE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.385514
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0424721
• LogD (pH = 7.4): 2.8554413
• Log P: 2.9060786
• 摩尔折射率: 109.165 cm^3
• 极化性: 42.95166 Å^3
• 极化表面积: 69.97 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: 2
• Log P: 2.98
• LOG S: -2.88
• 极化表面积: 69.97 Å^2
• 可自由旋转的化学键: 4