4-{5-[2-(benzyloxy)ethyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-1,5-dimethyl-1H-pyrazole

• ChemBase编号: 392077
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: c1(C2c3c([nH]cn3)CCN2CCOCc2ccccc2)c(n(nc1)C)C
• Canonical SMILES: Cn1ncc(c1C)C1N(CCOCc2ccccc2)CCc2c1nc[nH]2
• InChI: InChI=1S/C20H25N5O/c1-15-17(12-23-24(15)2)20-19-18(21-14-22-19)8-9-25(20)10-11-26-13-16-6-4-3-5-7-16/h3-7,12,14,20H,8-11,13H2,1-2H3,(H,21,22)
• InChIKey: IWECMWRDEPNZAL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.937774
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.75381297
• LogD (pH = 7.4): 1.770675
• Log P: 1.850181
• 摩尔折射率: 114.3979 cm^3
• 极化性: 39.11078 Å^3
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.06
• LOG S: -1.66
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 6