1-benzyl-5-(propan-2-yl)-N-(1,3-thiazol-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase ID: 603485
• Molecular Formular: C21H25N5OS
• Molecular Mass: 395.5211
• Monoisotopic Mass: 395.17798145
• SMILES: c12c(nn(c1CCN(C2)C(C)C)Cc1ccccc1)C(=O)NCc1nccs1
• Canonical SMILES: CC(N1CCc2c(C1)c(nn2Cc1ccccc1)C(=O)NCc1nccs1)C
• InChI: InChI=1S/C21H25N5OS/c1-15(2)25-10-8-18-17(14-25)20(21(27)23-12-19-22-9-11-28-19)24-26(18)13-16-6-4-3-5-7-16/h3-7,9,11,15H,8,10,12-14H2,1-2H3,(H,23,27)
• InChIKey: NTSBALLHCRSVCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-5-(propan-2-yl)-N-(1,3-thiazol-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC Traditional name: 1-benzyl-5-isopropyl-N-(1,3-thiazol-2-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• Synonyms: 1-benzyl-5-isopropyl-N-(1,3-thiazol-2-ylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.807502
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.40948686
• LogD (pH = 7.4): 2.0810804
• Log P: 2.4881458
• Molar Refractivity: 123.3327 cm^3
• Polarizability: 42.311573 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.36
• LOG S: -4.84
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 5