(3S)-N-tert-butyl-2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase ID: 362772
• Molecular Formular: C21H27N5O2
• Molecular Mass: 381.47138
• Monoisotopic Mass: 381.21647513
• SMILES: c1(nn2c(c1)CNCC2)C(=O)N1[C@H](C(=O)NC(C)(C)C)Cc2c(C1)cccc2
• Canonical SMILES: O=C([C@@H]1Cc2ccccc2CN1C(=O)c1nn2c(c1)CNCC2)NC(C)(C)C
• InChI: InChI=1S/C21H27N5O2/c1-21(2,3)23-19(27)18-10-14-6-4-5-7-15(14)13-25(18)20(28)17-11-16-12-22-8-9-26(16)24-17/h4-7,11,18,22H,8-10,12-13H2,1-3H3,(H,23,27)/t18-/m0/s1
• InChIKey: QMRDSZJHBKTTPG-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-N-tert-butyl-2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC Traditional name: (3S)-N-tert-butyl-2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl}-3,4-dihydro-1H-isoquinoline-3-carboxamide
• Synonyms: (3S)-N-(tert-butyl)-2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylcarbonyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.027774
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.39150783
• LogD (pH = 7.4): 1.0995744
• Log P: 1.3167679
• Molar Refractivity: 118.8943 cm^3
• Polarizability: 41.025497 Å^3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.29
• LOG S: -3.08
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 3