N-cyclopropyl-5-[2-(2H-indazol-2-yl)acetyl]-1-[(3-methoxyphenyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase ID: 453756
• Molecular Formular: C27H28N6O3
• Molecular Mass: 484.54962
• Monoisotopic Mass: 484.22228879
• SMILES: c12c(nn(c1CCN(C2)C(=O)Cn1nc2c(c1)cccc2)Cc1cc(OC)ccc1)C(=O)NC1CC1
• Canonical SMILES: COc1cccc(c1)Cn1nc(c2c1CCN(C2)C(=O)Cn1cc2c(n1)cccc2)C(=O)NC1CC1
• InChI: InChI=1S/C27H28N6O3/c1-36-21-7-4-5-18(13-21)14-33-24-11-12-31(16-22(24)26(30-33)27(35)28-20-9-10-20)25(34)17-32-15-19-6-2-3-8-23(19)29-32/h2-8,13,15,20H,9-12,14,16-17H2,1H3,(H,28,35)
• InChIKey: OBTVNCSOIPSKBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-5-[2-(2H-indazol-2-yl)acetyl]-1-[(3-methoxyphenyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC Traditional name: N-cyclopropyl-5-[2-(indazol-2-yl)acetyl]-1-[(3-methoxyphenyl)methyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• Synonyms: N-cyclopropyl-5-(2H-indazol-2-ylacetyl)-1-(3-methoxybenzyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.097397
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.2708645
• LogD (pH = 7.4): 2.27088
• Log P: 2.2708802
• Molar Refractivity: 157.4434 cm^3
• Polarizability: 52.24031 Å^3
• Polar Surface Area: 94.28 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.96
• LOG S: -6.37
• Polar Surface Area: 94.28 Å^2
• Rotatable Bonds: 6