1-{5H,6H,7H,8H-imidazo[1,5-a]pyrazin-7-yl}-3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propan-1-one

• ChemBase ID: 740584
• Molecular Formular: C16H21N5O
• Molecular Mass: 299.37084
• Monoisotopic Mass: 299.17461032
• SMILES: c12n(cnc2)CCN(C(=O)CCc2c3c(n[nH]2)CCCC3)C1
• Canonical SMILES: O=C(N1CCn2c(C1)cnc2)CCc1[nH]nc2c1CCCC2
• InChI: InChI=1S/C16H21N5O/c22-16(20-7-8-21-11-17-9-12(21)10-20)6-5-15-13-3-1-2-4-14(13)18-19-15/h9,11H,1-8,10H2,(H,18,19)
• InChIKey: PFXCDCHVUIPNQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5H,6H,7H,8H-imidazo[1,5-a]pyrazin-7-yl}-3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propan-1-one
• IUPAC Traditional name: 1-{5H,6H,8H-imidazo[1,5-a]pyrazin-7-yl}-3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propan-1-one
• Synonyms: 7-[3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propanoyl]-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.967259
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.1945654
• LogD (pH = 7.4): 0.63674957
• Log P: 0.66857547
• Molar Refractivity: 84.7321 cm^3
• Polarizability: 31.563625 Å^3
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.9
• LOG S: -2.15
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 3