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

• ChemBase编号: 396703
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: c1(C2c3c([nH]cn3)CCN2Cc2cnc(cc2)OCC)c(n(nc1)C)C
• Canonical SMILES: CCOc1ccc(cn1)CN1CCc2c(C1c1cnn(c1C)C)nc[nH]2
• InChI: InChI=1S/C19H24N6O/c1-4-26-17-6-5-14(9-20-17)11-25-8-7-16-18(22-12-21-16)19(25)15-10-23-24(3)13(15)2/h5-6,9-10,12,19H,4,7-8,11H2,1-3H3,(H,21,22)
• InChIKey: JTQMGVIYDVBTFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[4-(1,5-dimethyl-1H-pyrazol-4-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-2-ethoxypyridine
• IUPAC传统名: 5-{[4-(1,5-dimethylpyrazol-4-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-2-ethoxypyridine
• 别名: 4-(1,5-dimethyl-1H-pyrazol-4-yl)-5-[(6-ethoxypyridin-3-yl)methyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.937578
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.54829735
• LogD (pH = 7.4): 1.4151403
• Log P: 1.4730783
• 摩尔折射率: 112.7228 cm^3
• 极化性: 38.203106 Å^3
• 极化表面积: 71.86 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: 5
• 质子供体: 1
• Log P: 0.48
• LOG S: -1.17
• 极化表面积: 71.86 Å^2
• 可自由旋转的化学键: 5