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

• ChemBase编号: 644492
• 分子式: C17H27N5
• 平均质量: 301.42978
• 单一同位素质量: 301.22664589
• SMILES: c12C(N(Cc3n[nH]c(c3)C(C)(C)C)CCc1[nH]cn2)CCC
• Canonical SMILES: CCCC1N(CCc2c1nc[nH]2)Cc1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C17H27N5/c1-5-6-14-16-13(18-11-19-16)7-8-22(14)10-12-9-15(21-20-12)17(2,3)4/h9,11,14H,5-8,10H2,1-4H3,(H,18,19)(H,20,21)
• InChIKey: KGVDBFKUHROUGD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.950414
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5974972
• LogD (pH = 7.4): 2.6298652
• Log P: 2.7198744
• 摩尔折射率: 90.2709 cm^3
• 极化性: 34.435974 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: 2.46
• LOG S: -3.5
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 5