5-(1H-1,2,3-benzotriazole-5-carbonyl)-N-cyclopropyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase ID: 372585
• Molecular Formular: C17H17N7O2
• Molecular Mass: 351.36258
• Monoisotopic Mass: 351.14437282
• SMILES: c1(nn2c(c1)CN(C(=O)c1cc3nn[nH]c3cc1)CC2)C(=O)NC1CC1
• Canonical SMILES: O=C(c1nn2c(c1)CN(CC2)C(=O)c1ccc2c(c1)nn[nH]2)NC1CC1
• InChI: InChI=1S/C17H17N7O2/c25-16(18-11-2-3-11)15-8-12-9-23(5-6-24(12)21-15)17(26)10-1-4-13-14(7-10)20-22-19-13/h1,4,7-8,11H,2-3,5-6,9H2,(H,18,25)(H,19,20,22)
• InChIKey: GXUUDTNYINHBHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1H-1,2,3-benzotriazole-5-carbonyl)-N-cyclopropyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC Traditional name: 5-(1H-1,2,3-benzotriazole-5-carbonyl)-N-cyclopropyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• Synonyms: 5-(1H-1,2,3-benzotriazol-5-ylcarbonyl)-N-cyclopropyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.203726
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.4249759
• LogD (pH = 7.4): 0.36409616
• Log P: 0.42581517
• Molar Refractivity: 105.1687 cm^3
• Polarizability: 35.47968 Å^3
• Polar Surface Area: 108.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.2
• LOG S: -3.25
• Polar Surface Area: 108.8 Å^2
• Rotatable Bonds: 3