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

• ChemBase ID: 829377
• Molecular Formular: C17H27N5S
• Molecular Mass: 333.49478
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.950096
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3224498
• LogD (pH = 7.4): 2.320316
• Log P: 2.4042115
• Molar Refractivity: 98.2346 cm^3
• Polarizability: 37.49498 Å^3
• Polar Surface Area: 60.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.87
• LOG S: -3.23
• Polar Surface Area: 60.6 Å^2
• Rotatable Bonds: 6