4-{5H,6H,7H,8H-imidazo[1,5-a]pyrazin-7-ylmethyl}-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one

• ChemBase ID: 700482
• Molecular Formular: C18H21N5O
• Molecular Mass: 323.39224
• Monoisotopic Mass: 323.17461032
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)CN1Cc2n(cnc2)CC1
• Canonical SMILES: Cc1c(CN2CCn3c(C2)cnc3)c(=O)n(n1C)c1ccccc1
• InChI: InChI=1S/C18H21N5O/c1-14-17(12-21-8-9-22-13-19-10-16(22)11-21)18(24)23(20(14)2)15-6-4-3-5-7-15/h3-7,10,13H,8-9,11-12H2,1-2H3
• InChIKey: JPEFDVADASXLOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{5H,6H,7H,8H-imidazo[1,5-a]pyrazin-7-ylmethyl}-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one
• IUPAC Traditional name: 4-{5H,6H,8H-imidazo[1,5-a]pyrazin-7-ylmethyl}-1,5-dimethyl-2-phenylpyrazol-3-one
• Synonyms: 4-(5,6-dihydroimidazo[1,5-a]pyrazin-7(8H)-ylmethyl)-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.1187495
• LogD (pH = 7.4): 0.46923172
• Log P: 0.62065303
• Molar Refractivity: 94.648 cm^3
• Polarizability: 35.382908 Å^3
• Polar Surface Area: 44.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.1
• LOG S: -2.95
• Polar Surface Area: 47.99 Å^2
• Rotatable Bonds: 3