ethyl 4-{5H,6H,7H,8H-imidazo[1,5-a]pyrazin-7-ylmethyl}-1H-pyrazole-3-carboxylate

• ChemBase ID: 763185
• Molecular Formular: C13H17N5O2
• Molecular Mass: 275.30638
• Monoisotopic Mass: 275.13822481
• SMILES: c1(c(n[nH]c1)C(=O)OCC)CN1Cc2n(cnc2)CC1
• Canonical SMILES: CCOC(=O)c1n[nH]cc1CN1CCn2c(C1)cnc2
• InChI: InChI=1S/C13H17N5O2/c1-2-20-13(19)12-10(5-15-16-12)7-17-3-4-18-9-14-6-11(18)8-17/h5-6,9H,2-4,7-8H2,1H3,(H,15,16)
• InChIKey: VSHAKWWGHAGISB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-{5H,6H,7H,8H-imidazo[1,5-a]pyrazin-7-ylmethyl}-1H-pyrazole-3-carboxylate
• IUPAC Traditional name: ethyl 4-{5H,6H,8H-imidazo[1,5-a]pyrazin-7-ylmethyl}-1H-pyrazole-3-carboxylate
• Synonyms: ethyl 4-(5,6-dihydroimidazo[1,5-a]pyrazin-7(8H)-ylmethyl)-1H-pyrazole-3-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.965416
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.1549836
• LogD (pH = 7.4): 0.3085463
• Log P: 0.34311715
• Molar Refractivity: 75.0626 cm^3
• Polarizability: 27.939283 Å^3
• Polar Surface Area: 76.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.76
• LOG S: -0.86
• Polar Surface Area: 76.04 Å^2
• Rotatable Bonds: 5