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

• ChemBase ID: 380182
• Molecular Formular: C17H19ClN6O
• Molecular Mass: 358.82536
• Monoisotopic Mass: 358.13088694
• SMILES: n12nc(cc1CNCC2)CCC(=O)NCc1nc2c([nH]1)cc(cc2)Cl
• Canonical SMILES: O=C(CCc1nn2c(c1)CNCC2)NCc1nc2c([nH]1)cc(cc2)Cl
• InChI: InChI=1S/C17H19ClN6O/c18-11-1-3-14-15(7-11)22-16(21-14)10-20-17(25)4-2-12-8-13-9-19-5-6-24(13)23-12/h1,3,7-8,19H,2,4-6,9-10H2,(H,20,25)(H,21,22)
• InChIKey: BXTUPHAGEXWMPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.105136
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.4563614
• LogD (pH = 7.4): 0.32861277
• Log P: 0.76883966
• Molar Refractivity: 105.9765 cm^3
• Polarizability: 37.729 Å^3
• Polar Surface Area: 87.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.05
• LOG S: -3.17
• Polar Surface Area: 87.63 Å^2
• Rotatable Bonds: 5