2-{1-methyl-1H-pyrazolo[1,5-a]imidazole-7-carbonyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase ID: 740713
• Molecular Formular: C17H17N5O2
• Molecular Mass: 323.34918
• Monoisotopic Mass: 323.13822481
• SMILES: c1(c2n(nc1)ccn2C)C(=O)N1C(Cc2c(C1)cccc2)C(=O)N
• Canonical SMILES: NC(=O)C1Cc2ccccc2CN1C(=O)c1cnn2c1n(C)cc2
• InChI: InChI=1S/C17H17N5O2/c1-20-6-7-22-16(20)13(9-19-22)17(24)21-10-12-5-3-2-4-11(12)8-14(21)15(18)23/h2-7,9,14H,8,10H2,1H3,(H2,18,23)
• InChIKey: QOUMPYFKMUOVCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-methyl-1H-pyrazolo[1,5-a]imidazole-7-carbonyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC Traditional name: 2-{1-methylpyrazolo[1,5-a]imidazole-7-carbonyl}-3,4-dihydro-1H-isoquinoline-3-carboxamide
• Synonyms: 2-[(1-methyl-1H-imidazo[1,2-b]pyrazol-7-yl)carbonyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.584497
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0306926
• LogD (pH = 7.4): 1.0306927
• Log P: 1.0306927
• Molar Refractivity: 99.0974 cm^3
• Polarizability: 33.050636 Å^3
• Polar Surface Area: 85.63 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.78
• LOG S: -2.21
• Polar Surface Area: 85.63 Å^2
• Rotatable Bonds: 2