N-cyclopropyl-1-[(3-methoxyphenyl)methyl]-5-[4-(trifluoromethyl)benzoyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase ID: 337810
• Molecular Formular: C26H25F3N4O3
• Molecular Mass: 498.4969096
• Monoisotopic Mass: 498.18787534
• SMILES: c12c(nn(c1CCN(C2)C(=O)c1ccc(C(F)(F)F)cc1)Cc1cc(OC)ccc1)C(=O)NC1CC1
• Canonical SMILES: COc1cccc(c1)Cn1nc(c2c1CCN(C2)C(=O)c1ccc(cc1)C(F)(F)F)C(=O)NC1CC1
• InChI: InChI=1S/C26H25F3N4O3/c1-36-20-4-2-3-16(13-20)14-33-22-11-12-32(15-21(22)23(31-33)24(34)30-19-9-10-19)25(35)17-5-7-18(8-6-17)26(27,28)29/h2-8,13,19H,9-12,14-15H2,1H3,(H,30,34)
• InChIKey: XDRRMPUCONMGGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-1-[(3-methoxyphenyl)methyl]-5-[4-(trifluoromethyl)benzoyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC Traditional name: N-cyclopropyl-1-[(3-methoxyphenyl)methyl]-5-[4-(trifluoromethyl)benzoyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• Synonyms: N-cyclopropyl-1-(3-methoxybenzyl)-5-[4-(trifluoromethyl)benzoyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.09732
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.5251405
• LogD (pH = 7.4): 3.525141
• Log P: 3.5251412
• Molar Refractivity: 139.6071 cm^3
• Polarizability: 46.970158 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.31
• LOG S: -7.56
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 5