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

• ChemBase ID: 500400
• Molecular Formular: C20H25N5O2
• Molecular Mass: 367.4448
• Monoisotopic Mass: 367.20082507
• SMILES: n12nc(cc1CNCC2)CCC(=O)Nc1ccc(CC(=O)NC2CC2)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)CC(=O)NC1CC1)CCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C20H25N5O2/c26-19(8-7-17-12-18-13-21-9-10-25(18)24-17)22-15-3-1-14(2-4-15)11-20(27)23-16-5-6-16/h1-4,12,16,21H,5-11,13H2,(H,22,26)(H,23,27)
• InChIKey: WKXAOBSLGANSMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.139976
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.493821
• LogD (pH = 7.4): 0.17999892
• Log P: 0.618512
• Molar Refractivity: 115.1177 cm^3
• Polarizability: 39.380596 Å^3
• Polar Surface Area: 88.05 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.95
• LOG S: -2.38
• Polar Surface Area: 88.05 Å^2
• Rotatable Bonds: 7