N-{[5-(2-methylpropyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide

• ChemBase ID: 773994
• Molecular Formular: C21H32N6O
• Molecular Mass: 384.51838
• Monoisotopic Mass: 384.26375967
• SMILES: n12c(cc(n1)CNC(=O)CCc1n[nH]c3c1CCCC3)CN(CC2)CC(C)C
• Canonical SMILES: CC(CN1CCn2c(C1)cc(n2)CNC(=O)CCc1n[nH]c2c1CCCC2)C
• InChI: InChI=1S/C21H32N6O/c1-15(2)13-26-9-10-27-17(14-26)11-16(25-27)12-22-21(28)8-7-20-18-5-3-4-6-19(18)23-24-20/h11,15H,3-10,12-14H2,1-2H3,(H,22,28)(H,23,24)
• InChIKey: LFDWLDMOLUIPAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(2-methylpropyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide
• IUPAC Traditional name: N-{[5-(2-methylpropyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide
• Synonyms: N-[(5-isobutyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.143081
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.47319427
• LogD (pH = 7.4): 1.2952925
• Log P: 2.0347252
• Molar Refractivity: 122.652 cm^3
• Polarizability: 42.197018 Å^3
• Polar Surface Area: 78.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.58
• LOG S: -3.35
• Polar Surface Area: 78.84 Å^2
• Rotatable Bonds: 7