5-fluoro-2-{5H,6H,7H,8H-imidazo[1,5-a]pyrazin-7-ylmethyl}-3-methyl-1H-indole

• ChemBase ID: 451553
• Molecular Formular: C16H17FN4
• Molecular Mass: 284.3313832
• Monoisotopic Mass: 284.14372478
• SMILES: c1([nH]c2c(c1C)cc(cc2)F)CN1Cc2n(cnc2)CC1
• Canonical SMILES: Fc1ccc2c(c1)c(C)c([nH]2)CN1CCn2c(C1)cnc2
• InChI: InChI=1S/C16H17FN4/c1-11-14-6-12(17)2-3-15(14)19-16(11)9-20-4-5-21-10-18-7-13(21)8-20/h2-3,6-7,10,19H,4-5,8-9H2,1H3
• InChIKey: BPKOPZFJVZMHID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-2-{5H,6H,7H,8H-imidazo[1,5-a]pyrazin-7-ylmethyl}-3-methyl-1H-indole
• IUPAC Traditional name: 5-fluoro-2-{5H,6H,8H-imidazo[1,5-a]pyrazin-7-ylmethyl}-3-methyl-1H-indole
• Synonyms: 7-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.810541
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.54439354
• LogD (pH = 7.4): 2.0416148
• Log P: 2.1676843
• Molar Refractivity: 81.1949 cm^3
• Polarizability: 31.42832 Å^3
• Polar Surface Area: 36.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.35
• LOG S: -1.42
• Polar Surface Area: 36.85 Å^2
• Rotatable Bonds: 2