1-{4-[3-(3-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1H-pyrazol-5-yl}-1H-1,2,3,4-tetrazole

• ChemBase ID: 416762
• Molecular Formular: C17H14FN9O
• Molecular Mass: 379.3511632
• Monoisotopic Mass: 379.13053433
• SMILES: c1(c(C(=O)N2Cc3c(n[nH]c3CC2)c2cc(F)ccc2)cn[nH]1)n1nnnc1
• Canonical SMILES: Fc1cccc(c1)c1n[nH]c2c1CN(CC2)C(=O)c1cn[nH]c1n1cnnn1
• InChI: InChI=1S/C17H14FN9O/c18-11-3-1-2-10(6-11)15-13-8-26(5-4-14(13)21-22-15)17(28)12-7-19-23-16(12)27-9-20-24-25-27/h1-3,6-7,9H,4-5,8H2,(H,19,23)(H,21,22)
• InChIKey: IPAPMZSISYOQRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[3-(3-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1H-pyrazol-5-yl}-1H-1,2,3,4-tetrazole
• IUPAC Traditional name: 1-{4-[3-(3-fluorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-2H-pyrazol-3-yl}-1,2,3,4-tetrazole
• Synonyms: 3-(3-fluorophenyl)-5-{[5-(1H-tetrazol-1-yl)-1H-pyrazol-4-yl]carbonyl}-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]py

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.444421
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.6376099
• LogD (pH = 7.4): 0.63737583
• Log P: 0.63776046
• Molar Refractivity: 101.3835 cm^3
• Polarizability: 36.5259 Å^3
• Polar Surface Area: 121.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.42
• LOG S: -3.18
• Polar Surface Area: 121.27 Å^2
• Rotatable Bonds: 3