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

• ChemBase ID: 743091
• Molecular Formular: C19H23N5O2
• Molecular Mass: 353.41822
• Monoisotopic Mass: 353.185175
• SMILES: c1(C(=O)N2Cc3c([nH]nc3CCCC)CC2)cc(n[nH]1)c1oc(cc1)C
• Canonical SMILES: CCCCc1n[nH]c2c1CN(CC2)C(=O)c1[nH]nc(c1)c1ccc(o1)C
• InChI: InChI=1S/C19H23N5O2/c1-3-4-5-14-13-11-24(9-8-15(13)21-20-14)19(25)17-10-16(22-23-17)18-7-6-12(2)26-18/h6-7,10H,3-5,8-9,11H2,1-2H3,(H,20,21)(H,22,23)
• InChIKey: OWMNKFKLOVYWDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{3-butyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-3-(5-methylfuran-2-yl)-1H-pyrazole
• IUPAC Traditional name: 3-{3-butyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-5-(5-methylfuran-2-yl)-2H-pyrazole
• Synonyms: 3-butyl-5-{[3-(5-methyl-2-furyl)-1H-pyrazol-5-yl]carbonyl}-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.661371
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2683156
• LogD (pH = 7.4): 2.2466073
• Log P: 2.2691956
• Molar Refractivity: 100.8174 cm^3
• Polarizability: 38.04934 Å^3
• Polar Surface Area: 90.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.52
• LOG S: -4.79
• Polar Surface Area: 90.81 Å^2
• Rotatable Bonds: 5