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

• ChemBase ID: 672927
• Molecular Formular: C19H27N5O
• Molecular Mass: 341.45058
• Monoisotopic Mass: 341.22156051
• SMILES: c12n(nc(c1)CNC(=O)c1c([nH]cc1)C)CCN(C2)C1CCCCC1
• Canonical SMILES: O=C(c1cc[nH]c1C)NCc1nn2c(c1)CN(CC2)C1CCCCC1
• InChI: InChI=1S/C19H27N5O/c1-14-18(7-8-20-14)19(25)21-12-15-11-17-13-23(9-10-24(17)22-15)16-5-3-2-4-6-16/h7-8,11,16,20H,2-6,9-10,12-13H2,1H3,(H,21,25)
• InChIKey: XTJSBJJANSKEFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.018421
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.14377706
• LogD (pH = 7.4): 1.5651947
• Log P: 2.049956
• Molar Refractivity: 110.4008 cm^3
• Polarizability: 37.43846 Å^3
• Polar Surface Area: 65.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.52
• LOG S: -2.99
• Polar Surface Area: 65.95 Å^2
• Rotatable Bonds: 4