5-[(2S)-2-hydroxypropanoyl]-N-(pyridin-2-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase ID: 472596
• Molecular Formular: C16H19N5O3
• Molecular Mass: 329.35376
• Monoisotopic Mass: 329.14878949
• SMILES: c1(nn2c(c1)CN(C(=O)[C@@H](O)C)CC2)C(=O)NCc1ncccc1
• Canonical SMILES: O=C(N1CCn2c(C1)cc(n2)C(=O)NCc1ccccn1)[C@@H](O)C
• InChI: InChI=1S/C16H19N5O3/c1-11(22)16(24)20-6-7-21-13(10-20)8-14(19-21)15(23)18-9-12-4-2-3-5-17-12/h2-5,8,11,22H,6-7,9-10H2,1H3,(H,18,23)/t11-/m0/s1
• InChIKey: ZXMYBUXAVXKNMY-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(2S)-2-hydroxypropanoyl]-N-(pyridin-2-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC Traditional name: 5-[(2S)-2-hydroxypropanoyl]-N-(pyridin-2-ylmethyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• Synonyms: 5-[(2S)-2-hydroxypropanoyl]-N-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.335142
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.900141
• LogD (pH = 7.4): -0.88240314
• Log P: -0.8821714
• Molar Refractivity: 97.4165 cm^3
• Polarizability: 32.7326 Å^3
• Polar Surface Area: 100.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.82
• LOG S: -0.91
• Polar Surface Area: 100.35 Å^2
• Rotatable Bonds: 4