1-(cyclopropylmethyl)-5-(quinoxaline-5-carbonyl)-N-(1,3-thiazol-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase ID: 416447
• Molecular Formular: C24H23N7O2S
• Molecular Mass: 473.55012
• Monoisotopic Mass: 473.16339401
• SMILES: c12c(nn(c1CCN(C(=O)c1c3nccnc3ccc1)C2)CC1CC1)C(=O)NCc1nccs1
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)C(=O)c1cccc2c1nccn2)CC1CC1)NCc1nccs1
• InChI: InChI=1S/C24H23N7O2S/c32-23(28-12-20-26-9-11-34-20)22-17-14-30(10-6-19(17)31(29-22)13-15-4-5-15)24(33)16-2-1-3-18-21(16)27-8-7-25-18/h1-3,7-9,11,15H,4-6,10,12-14H2,(H,28,32)
• InChIKey: XKKLXQIGHADIJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclopropylmethyl)-5-(quinoxaline-5-carbonyl)-N-(1,3-thiazol-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC Traditional name: 1-(cyclopropylmethyl)-5-(quinoxaline-5-carbonyl)-N-(1,3-thiazol-2-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• Synonyms: 1-(cyclopropylmethyl)-5-(5-quinoxalinylcarbonyl)-N-(1,3-thiazol-2-ylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.700171
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.1775682
• LogD (pH = 7.4): 1.1777657
• Log P: 1.1777685
• Molar Refractivity: 137.8288 cm^3
• Polarizability: 48.725815 Å^3
• Polar Surface Area: 105.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.2
• LOG S: -6.28
• Polar Surface Area: 105.9 Å^2
• Rotatable Bonds: 6