4-{5H,6H,7H,8H-imidazo[1,5-a]pyrazin-7-ylmethyl}-3-(4-methoxyphenyl)-1H-pyrazole

• ChemBase ID: 549887
• Molecular Formular: C17H19N5O
• Molecular Mass: 309.36566
• Monoisotopic Mass: 309.15896025
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)OC)CN1Cc2n(cnc2)CC1
• Canonical SMILES: COc1ccc(cc1)c1n[nH]cc1CN1CCn2c(C1)cnc2
• InChI: InChI=1S/C17H19N5O/c1-23-16-4-2-13(3-5-16)17-14(8-19-20-17)10-21-6-7-22-12-18-9-15(22)11-21/h2-5,8-9,12H,6-7,10-11H2,1H3,(H,19,20)
• InChIKey: JMMQEWWUBDIGIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{5H,6H,7H,8H-imidazo[1,5-a]pyrazin-7-ylmethyl}-3-(4-methoxyphenyl)-1H-pyrazole
• IUPAC Traditional name: 4-{5H,6H,8H-imidazo[1,5-a]pyrazin-7-ylmethyl}-3-(4-methoxyphenyl)-1H-pyrazole
• Synonyms: 7-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.527461
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.1696592
• LogD (pH = 7.4): 1.4905071
• Log P: 1.6723863
• Molar Refractivity: 89.8881 cm^3
• Polarizability: 35.091778 Å^3
• Polar Surface Area: 58.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.65
• LOG S: -1.0
• Polar Surface Area: 58.97 Å^2
• Rotatable Bonds: 4