N-({5-cyclohexyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-5-(propan-2-yl)-1,3,4-thiadiazol-2-amine

• ChemBase ID: 692670
• Molecular Formular: C18H28N6S
• Molecular Mass: 360.52012
• Monoisotopic Mass: 360.20961593
• SMILES: c12n(nc(c1)CNc1sc(nn1)C(C)C)CCN(C2)C1CCCCC1
• Canonical SMILES: CC(c1nnc(s1)NCc1nn2c(c1)CN(CC2)C1CCCCC1)C
• InChI: InChI=1S/C18H28N6S/c1-13(2)17-20-21-18(25-17)19-11-14-10-16-12-23(8-9-24(16)22-14)15-6-4-3-5-7-15/h10,13,15H,3-9,11-12H2,1-2H3,(H,19,21)
• InChIKey: CMOKQPTWRCONNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({5-cyclohexyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-5-(propan-2-yl)-1,3,4-thiadiazol-2-amine
• IUPAC Traditional name: N-({5-cyclohexyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-5-isopropyl-1,3,4-thiadiazol-2-amine
• Synonyms: N-[(5-cyclohexyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]-5-isopropyl-1,3,4-thiadiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.702904
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.8010984
• LogD (pH = 7.4): 2.5100868
• Log P: 2.9948554
• Molar Refractivity: 115.1576 cm^3
• Polarizability: 38.62774 Å^3
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.41
• LOG S: -2.88
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 5