3-{5-[2-(5-amino-3-methyl-1H-pyrazol-1-yl)acetyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-N-cyclopropylpropanamide

• ChemBase ID: 759778
• Molecular Formular: C18H25N7O2
• Molecular Mass: 371.4368
• Monoisotopic Mass: 371.20697308
• SMILES: n1(c(cc(n1)C)N)CC(=O)N1Cc2n(nc(c2)CCC(=O)NC2CC2)CC1
• Canonical SMILES: O=C(NC1CC1)CCc1nn2c(c1)CN(CC2)C(=O)Cn1nc(cc1N)C
• InChI: InChI=1S/C18H25N7O2/c1-12-8-16(19)25(21-12)11-18(27)23-6-7-24-15(10-23)9-14(22-24)4-5-17(26)20-13-2-3-13/h8-9,13H,2-7,10-11,19H2,1H3,(H,20,26)
• InChIKey: KYFOIQKLMMDADU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5-[2-(5-amino-3-methyl-1H-pyrazol-1-yl)acetyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-N-cyclopropylpropanamide
• IUPAC Traditional name: 3-{5-[2-(5-amino-3-methylpyrazol-1-yl)acetyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-N-cyclopropylpropanamide
• Synonyms: 3-{5-[(5-amino-3-methyl-1H-pyrazol-1-yl)acetyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl}-N-cyclopropylpropanamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 111.07 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 2
• Log P: -1.52
• LOG S: -1.92

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 15.183014
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.3723216
• LogD (pH = 7.4): -1.3497217
• Log P: -1.3494258
• Molar Refractivity: 122.0462 cm^3
• Polarizability: 37.71036 Å^3
• Polar Surface Area: 111.07 Å^2