1-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}-2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazole

• ChemBase ID: 396479
• Molecular Formular: C15H19N7S
• Molecular Mass: 329.42326
• Monoisotopic Mass: 329.14226464
• SMILES: c1(nn2c(c1)CNCC2)c1n(Cc2n(c(nc2)SC)C)ccn1
• Canonical SMILES: CSc1ncc(n1C)Cn1ccnc1c1nn2c(c1)CNCC2
• InChI: InChI=1S/C15H19N7S/c1-20-12(9-18-15(20)23-2)10-21-5-4-17-14(21)13-7-11-8-16-3-6-22(11)19-13/h4-5,7,9,16H,3,6,8,10H2,1-2H3
• InChIKey: ZJBSPQMJVOXOHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}-2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazole
• IUPAC Traditional name: 1-{[3-methyl-2-(methylsulfanyl)imidazol-4-yl]methyl}-2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazole
• Synonyms: 2-(1-{[1-methyl-2-(methylthio)-1H-imidazol-5-yl]methyl}-1H-imidazol-2-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2865847
• LogD (pH = 7.4): 0.71436965
• Log P: 1.2859049
• Molar Refractivity: 113.2728 cm^3
• Polarizability: 35.303875 Å^3
• Polar Surface Area: 65.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.97
• LOG S: -1.08
• Polar Surface Area: 65.49 Å^2
• Rotatable Bonds: 4