5-{2H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-3-(pentan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase ID: 690386
• Molecular Formular: C18H25N5O
• Molecular Mass: 327.424
• Monoisotopic Mass: 327.20591045
• SMILES: c1(C(=O)N2Cc3c(n[nH]c3CC2)C(CCC)C)[nH]nc2c1CCC2
• Canonical SMILES: CCCC(c1n[nH]c2c1CN(CC2)C(=O)c1[nH]nc2c1CCC2)C
• InChI: InChI=1S/C18H25N5O/c1-3-5-11(2)16-13-10-23(9-8-15(13)20-21-16)18(24)17-12-6-4-7-14(12)19-22-17/h11H,3-10H2,1-2H3,(H,19,22)(H,20,21)
• InChIKey: ZZBYAHAQETVAKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{2H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-3-(pentan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC Traditional name: 5-{2H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-3-(pentan-2-yl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• Synonyms: 3-(1-methylbutyl)-5-(2,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.296383
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4003403
• LogD (pH = 7.4): 2.4008389
• Log P: 2.4008996
• Molar Refractivity: 95.5445 cm^3
• Polarizability: 34.94692 Å^3
• Polar Surface Area: 77.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.49
• LOG S: -3.72
• Polar Surface Area: 77.67 Å^2
• Rotatable Bonds: 4