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

• ChemBase ID: 678971
• Molecular Formular: C14H21N7O
• Molecular Mass: 303.36284
• Monoisotopic Mass: 303.18075833
• SMILES: n12nc(cc1CNCC2)CCC(=O)NCCCn1cnnc1
• Canonical SMILES: O=C(CCc1nn2c(c1)CNCC2)NCCCn1cnnc1
• InChI: InChI=1S/C14H21N7O/c22-14(16-4-1-6-20-10-17-18-11-20)3-2-12-8-13-9-15-5-7-21(13)19-12/h8,10-11,15H,1-7,9H2,(H,16,22)
• InChIKey: VWCPAJYCGWYOMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.299647
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.0252786
• LogD (pH = 7.4): -2.3511844
• Log P: -1.9126678
• Molar Refractivity: 95.3437 cm^3
• Polarizability: 31.199211 Å^3
• Polar Surface Area: 89.66 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -2.39
• LOG S: -0.68
• Polar Surface Area: 89.66 Å^2
• Rotatable Bonds: 7