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

• ChemBase编号: 566289
• 分子式: C14H18N8
• 平均质量: 298.34632
• 单一同位素质量: 298.16544262
• SMILES: c1(nc2c([nH]1)CCN(C2)Cc1ncnn1CC)c1c[nH]nc1
• Canonical SMILES: CCn1ncnc1CN1CCc2c(C1)nc([nH]2)c1c[nH]nc1
• InChI: InChI=1S/C14H18N8/c1-2-22-13(15-9-18-22)8-21-4-3-11-12(7-21)20-14(19-11)10-5-16-17-6-10/h5-6,9H,2-4,7-8H2,1H3,(H,16,17)(H,19,20)
• InChIKey: CJVCRCXCEWQCPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-5-{[2-(1H-pyrazol-4-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-1H-1,2,4-triazole
• IUPAC传统名: 1-ethyl-5-{[2-(1H-pyrazol-4-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-1,2,4-triazole
• 别名: 5-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-2-(1H-pyrazol-4-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.576675
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1643596
• LogD (pH = 7.4): -0.20972586
• Log P: -0.1664252
• 摩尔折射率: 105.8855 cm^3
• 极化性: 31.436586 Å^3
• 极化表面积: 91.31 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: 0.24
• LOG S: -1.88
• 极化表面积: 91.31 Å^2
• 可自由旋转的化学键: 4