3-{5-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-N-(2-hydroxyethyl)propanamide

• ChemBase ID: 661551
• Molecular Formular: C19H26N4O3
• Molecular Mass: 358.43474
• Monoisotopic Mass: 358.20049071
• SMILES: c12n(nc(c1)CCC(=O)NCCO)CCN(C(=O)[C@H]1[C@H]3C=C[C@@H](C1)C3)C2
• Canonical SMILES: OCCNC(=O)CCc1cc2n(n1)CCN(C2)C(=O)[C@@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C19H26N4O3/c24-8-5-20-18(25)4-3-15-11-16-12-22(6-7-23(16)21-15)19(26)17-10-13-1-2-14(17)9-13/h1-2,11,13-14,17,24H,3-10,12H2,(H,20,25)/t13-,14+,17-/m1/s1
• InChIKey: LSASDOGHJXORAM-JKIFEVAISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-N-(2-hydroxyethyl)propanamide
• IUPAC Traditional name: 3-{5-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-N-(2-hydroxyethyl)propanamide
• Synonyms: 3-{5-[(1R*,2R*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylcarbonyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl}-N-(2-hydroxyethyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.017986
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.58198714
• LogD (pH = 7.4): -0.5819389
• Log P: -0.5819383
• Molar Refractivity: 109.1926 cm^3
• Polarizability: 37.24248 Å^3
• Polar Surface Area: 87.46 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: -0.86
• LOG S: -2.39
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 6