(2S)-3-methyl-2-(3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamido)butanamide

• ChemBase ID: 342146
• Molecular Formular: C14H23N5O2
• Molecular Mass: 293.36472
• Monoisotopic Mass: 293.185175
• SMILES: n12nc(cc1CNCC2)CCC(=O)N[C@H](C(=O)N)C(C)C
• Canonical SMILES: O=C(N[C@H](C(=O)N)C(C)C)CCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C14H23N5O2/c1-9(2)13(14(15)21)17-12(20)4-3-10-7-11-8-16-5-6-19(11)18-10/h7,9,13,16H,3-6,8H2,1-2H3,(H2,15,21)(H,17,20)/t13-/m0/s1
• InChIKey: VXYQLEDWARNXBX-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-methyl-2-(3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamido)butanamide
• IUPAC Traditional name: (2S)-3-methyl-2-(3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamido)butanamide
• Synonyms: N~2~-[3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)propanoyl]-L-valinamide

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 12.609922
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.9041352
• LogD (pH = 7.4): -1.2303191
• Log P: -0.7918026
• Molar Refractivity: 89.7179 cm^3
• Polarizability: 30.556292 Å^3
• Polar Surface Area: 102.04 Å^2
• Rotatable Bonds: 6

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -1.43
• LOG S: -1.43
• Polar Surface Area: 102.04 Å^2
• Rotatable Bonds: 6