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

• ChemBase ID: 641414
• Molecular Formular: C19H22N4O2
• Molecular Mass: 338.40358
• Monoisotopic Mass: 338.17427596
• SMILES: n12nc(cc1CNCC2)CCC(=O)NCc1c(c2c(o1)cccc2)C
• Canonical SMILES: O=C(NCc1oc2c(c1C)cccc2)CCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C19H22N4O2/c1-13-16-4-2-3-5-17(16)25-18(13)12-21-19(24)7-6-14-10-15-11-20-8-9-23(15)22-14/h2-5,10,20H,6-9,11-12H2,1H3,(H,21,24)
• InChIKey: VYLRWPDSODNMSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.935278
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.7144169
• LogD (pH = 7.4): 0.959403
• Log P: 1.3979163
• Molar Refractivity: 106.694 cm^3
• Polarizability: 37.67899 Å^3
• Polar Surface Area: 72.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.87
• LOG S: -2.41
• Polar Surface Area: 72.09 Å^2
• Rotatable Bonds: 5