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

• ChemBase编号: 393990
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: c12C(N(Cc3cn(nc3)C)CCc1[nH]cn2)COCc1ccccc1
• Canonical SMILES: Cn1ncc(c1)CN1CCc2c(C1COCc1ccccc1)nc[nH]2
• InChI: InChI=1S/C19H23N5O/c1-23-10-16(9-22-23)11-24-8-7-17-19(21-14-20-17)18(24)13-25-12-15-5-3-2-4-6-15/h2-6,9-10,14,18H,7-8,11-13H2,1H3,(H,20,21)
• InChIKey: ZJUPPYVACMFKHY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.971612
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.64234215
• LogD (pH = 7.4): 1.579883
• Log P: 1.6506197
• 摩尔折射率: 109.2482 cm^3
• 极化性: 37.349106 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: 0.98
• LOG S: -2.5
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 6