N-cyclopropyl-5-{4H-thieno[3,2-b]pyrrole-5-carbonyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase ID: 826671
• Molecular Formular: C17H17N5O2S
• Molecular Mass: 355.41418
• Monoisotopic Mass: 355.11029581
• SMILES: c1(nn2c(c1)CN(C(=O)c1[nH]c3c(c1)scc3)CC2)C(=O)NC1CC1
• Canonical SMILES: O=C(c1nn2c(c1)CN(CC2)C(=O)c1cc2c([nH]1)ccs2)NC1CC1
• InChI: InChI=1S/C17H17N5O2S/c23-16(18-10-1-2-10)13-7-11-9-21(4-5-22(11)20-13)17(24)14-8-15-12(19-14)3-6-25-15/h3,6-8,10,19H,1-2,4-5,9H2,(H,18,23)
• InChIKey: LDEYFABAGIFFQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-5-{4H-thieno[3,2-b]pyrrole-5-carbonyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC Traditional name: N-cyclopropyl-5-{4H-thieno[3,2-b]pyrrole-5-carbonyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• Synonyms: N-cyclopropyl-5-(4H-thieno[3,2-b]pyrrol-5-ylcarbonyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.801988
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.00307
• LogD (pH = 7.4): 1.0015831
• Log P: 1.00309
• Molar Refractivity: 105.0225 cm^3
• Polarizability: 35.89023 Å^3
• Polar Surface Area: 83.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.12
• LOG S: -2.75
• Polar Surface Area: 83.02 Å^2
• Rotatable Bonds: 3