N-benzyl-N-[(1R,2R)-2-hydroxycyclohexyl]-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide

• ChemBase ID: 674841
• Molecular Formular: C22H30N4O2
• Molecular Mass: 382.4992
• Monoisotopic Mass: 382.23687622
• SMILES: n12nc(cc1CNCC2)CCC(=O)N([C@H]1[C@H](O)CCCC1)Cc1ccccc1
• Canonical SMILES: O[C@@H]1CCCC[C@H]1N(C(=O)CCc1nn2c(c1)CNCC2)Cc1ccccc1
• InChI: InChI=1S/C22H30N4O2/c27-21-9-5-4-8-20(21)25(16-17-6-2-1-3-7-17)22(28)11-10-18-14-19-15-23-12-13-26(19)24-18/h1-3,6-7,14,20-21,23,27H,4-5,8-13,15-16H2/t20-,21-/m1/s1
• InChIKey: NMNUMBYQMPPONG-NHCUHLMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-N-[(1R,2R)-2-hydroxycyclohexyl]-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide
• IUPAC Traditional name: N-benzyl-N-[(1R,2R)-2-hydroxycyclohexyl]-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide
• Synonyms: N-benzyl-N-[(1R*,2R*)-2-hydroxycyclohexyl]-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.5778475
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.35891992
• LogD (pH = 7.4): 1.3149003
• Log P: 1.7534133
• Molar Refractivity: 120.2066 cm^3
• Polarizability: 42.479465 Å^3
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.89
• LOG S: -2.75
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 6