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

• ChemBase编号: 391175
• 分子式: C17H20N6O
• 平均质量: 324.3803
• 单一同位素质量: 324.16985929
• SMILES: N1(C(c2c([nH]cn2)CC1)c1cc(O)ccc1)Cc1ncnn1CC
• Canonical SMILES: CCn1ncnc1CN1CCc2c(C1c1cccc(c1)O)nc[nH]2
• InChI: InChI=1S/C17H20N6O/c1-2-23-15(19-11-21-23)9-22-7-6-14-16(20-10-18-14)17(22)12-4-3-5-13(24)8-12/h3-5,8,10-11,17,24H,2,6-7,9H2,1H3,(H,18,20)
• InChIKey: BLAVNQXCHCNJMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}phenol
• IUPAC传统名: 3-{5-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridin-4-yl}phenol
• 别名: 3-{5-[(1-ethyl-1H-1,2,4-triazol-5-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: 9.385469
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.38396588
• LogD (pH = 7.4): 1.0900394
• Log P: 1.1374847
• 摩尔折射率: 103.4353 cm^3
• 极化性: 34.54529 Å^3
• 极化表面积: 82.86 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: 5
• 质子供体: 2
• Log P: 0.38
• LOG S: -0.3
• 极化表面积: 82.86 Å^2
• 可自由旋转的化学键: 4