4-[1-(3-methylbutyl)-5-[3-(1H-pyrazol-1-ylmethyl)benzoyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]morpholine

• ChemBase ID: 591572
• Molecular Formular: C27H34N6O3
• Molecular Mass: 490.59726
• Monoisotopic Mass: 490.26923898
• SMILES: c1(c2c(n(n1)CCC(C)C)CCN(C2)C(=O)c1cc(Cn2nccc2)ccc1)C(=O)N1CCOCC1
• Canonical SMILES: CC(CCn1nc(c2c1CCN(C2)C(=O)c1cccc(c1)Cn1cccn1)C(=O)N1CCOCC1)C
• InChI: InChI=1S/C27H34N6O3/c1-20(2)7-12-33-24-8-11-31(19-23(24)25(29-33)27(35)30-13-15-36-16-14-30)26(34)22-6-3-5-21(17-22)18-32-10-4-9-28-32/h3-6,9-10,17,20H,7-8,11-16,18-19H2,1-2H3
• InChIKey: OZTWBKNXZBFCNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(3-methylbutyl)-5-[3-(1H-pyrazol-1-ylmethyl)benzoyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]morpholine
• IUPAC Traditional name: 4-[1-(3-methylbutyl)-5-[3-(pyrazol-1-ylmethyl)benzoyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]morpholine
• Synonyms: 1-(3-methylbutyl)-3-(4-morpholinylcarbonyl)-5-[3-(1H-pyrazol-1-ylmethyl)benzoyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.3832293
• LogD (pH = 7.4): 2.3833516
• Log P: 2.3833532
• Molar Refractivity: 161.2558 cm^3
• Polarizability: 51.83754 Å^3
• Polar Surface Area: 85.49 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.98
• LOG S: -5.28
• Polar Surface Area: 85.49 Å^2
• Rotatable Bonds: 6