3-({4-benzyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}methyl)-5-tert-butyl-1H-pyrazole

• ChemBase编号: 410808
• 分子式: C21H27N5
• 平均质量: 349.47258
• 单一同位素质量: 349.22664589
• SMILES: c12C(N(Cc3n[nH]c(c3)C(C)(C)C)CCc1[nH]cn2)Cc1ccccc1
• Canonical SMILES: CC(c1[nH]nc(c1)CN1CCc2c(C1Cc1ccccc1)nc[nH]2)(C)C
• InChI: InChI=1S/C21H27N5/c1-21(2,3)19-12-16(24-25-19)13-26-10-9-17-20(23-14-22-17)18(26)11-15-7-5-4-6-8-15/h4-8,12,14,18H,9-11,13H2,1-3H3,(H,22,23)(H,24,25)
• InChIKey: UTYUVWGTTJPBPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({4-benzyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}methyl)-5-tert-butyl-1H-pyrazole
• IUPAC传统名: 3-({4-benzyl-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}methyl)-5-tert-butyl-1H-pyrazole
• 别名: 4-benzyl-5-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.946767
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3961215
• LogD (pH = 7.4): 3.3349013
• Log P: 3.4091096
• 摩尔折射率: 105.7649 cm^3
• 极化性: 40.28101 Å^3
• 极化表面积: 60.6 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: 3
• 质子供体: 2
• Log P: 3.35
• LOG S: -4.61
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 5