N-(2-methoxyethyl)-1-(3-methylbutyl)-5-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase ID: 789592
• Molecular Formular: C26H33N5O3S
• Molecular Mass: 495.63692
• Monoisotopic Mass: 495.23041094
• SMILES: c12c(nn(c1CCN(C2)C(=O)Cc1nc(sc1)c1ccccc1)CCC(C)C)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1nn(c2c1CN(CC2)C(=O)Cc1csc(n1)c1ccccc1)CCC(C)C
• InChI: InChI=1S/C26H33N5O3S/c1-18(2)9-13-31-22-10-12-30(16-21(22)24(29-31)25(33)27-11-14-34-3)23(32)15-20-17-35-26(28-20)19-7-5-4-6-8-19/h4-8,17-18H,9-16H2,1-3H3,(H,27,33)
• InChIKey: ISOTZAAILIAWNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methoxyethyl)-1-(3-methylbutyl)-5-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC Traditional name: N-(2-methoxyethyl)-1-(3-methylbutyl)-5-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• Synonyms: N-(2-methoxyethyl)-1-(3-methylbutyl)-5-[(2-phenyl-1,3-thiazol-4-yl)acetyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.966919
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.2282977
• LogD (pH = 7.4): 3.2284455
• Log P: 3.2284477
• Molar Refractivity: 158.8015 cm^3
• Polarizability: 52.662865 Å^3
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.27
• LOG S: -7.03
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 8