5-tert-butyl-3-({4-[2-(methylsulfanyl)ethyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}methyl)-1H-pyrazole

• ChemBase编号: 829377
• 分子式: C17H27N5S
• 平均质量: 333.49478
• 单一同位素质量: 333.19871689
• SMILES: c12C(N(Cc3n[nH]c(c3)C(C)(C)C)CCc1[nH]cn2)CCSC
• Canonical SMILES: CSCCC1N(CCc2c1nc[nH]2)Cc1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C17H27N5S/c1-17(2,3)15-9-12(20-21-15)10-22-7-5-13-16(19-11-18-13)14(22)6-8-23-4/h9,11,14H,5-8,10H2,1-4H3,(H,18,19)(H,20,21)
• InChIKey: UHDQJLZDKNQFSE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.950096
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3224498
• LogD (pH = 7.4): 2.320316
• Log P: 2.4042115
• 摩尔折射率: 98.2346 cm^3
• 极化性: 37.49498 Å^3
• 极化表面积: 60.6 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: 3
• 质子供体: 2
• Log P: 1.87
• LOG S: -3.23
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 6