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

• ChemBase ID: 378003
• Molecular Formular: C19H28N6S
• Molecular Mass: 372.53082
• Monoisotopic Mass: 372.20961593
• SMILES: c1(c2n(C3CCN(CC3)C3CCSCC3)ccn2)nn2c(c1)CNCC2
• Canonical SMILES: S1CCC(CC1)N1CCC(CC1)n1ccnc1c1nn2c(c1)CNCC2
• InChI: InChI=1S/C19H28N6S/c1-7-23(15-3-11-26-12-4-15)8-2-16(1)24-9-6-21-19(24)18-13-17-14-20-5-10-25(17)22-18/h6,9,13,15-16,20H,1-5,7-8,10-12,14H2
• InChIKey: FGKJVZZTVXOOGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)-1-(thian-4-yl)piperidine
• IUPAC Traditional name: 4-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazol-1-yl)-1-(thian-4-yl)piperidine
• Synonyms: 2-{1-[1-(tetrahydro-2H-thiopyran-4-yl)-4-piperidinyl]-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): -4.701825
• LogD (pH = 7.4): -2.0488636
• Log P: 1.1032239
• Molar Refractivity: 128.6032 cm^3
• Polarizability: 41.933483 Å^3
• Polar Surface Area: 50.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.08
• LOG S: -2.29
• Polar Surface Area: 50.91 Å^2
• Rotatable Bonds: 3