5-{2-[3-(diphenylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]ethyl}-1H-1,2,3,4-tetrazole

• ChemBase ID: 357022
• Molecular Formular: C22H23N7
• Molecular Mass: 385.46492
• Monoisotopic Mass: 385.20149377
• SMILES: c12c(n[nH]c1CCN(C2)CCc1nnn[nH]1)C(c1ccccc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)C(c1n[nH]c2c1CN(CC2)CCc1nnn[nH]1)c1ccccc1
• InChI: InChI=1S/C22H23N7/c1-3-7-16(8-4-1)21(17-9-5-2-6-10-17)22-18-15-29(13-11-19(18)23-26-22)14-12-20-24-27-28-25-20/h1-10,21H,11-15H2,(H,23,26)(H,24,25,27,28)
• InChIKey: PQKNQXUYAKIXJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.9051037
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.8077224
• LogD (pH = 7.4): 0.9834931
• Log P: 0.9367562
• Molar Refractivity: 116.4681 cm^3
• Polarizability: 42.579205 Å^3
• Polar Surface Area: 86.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.98
• LOG S: -3.55
• Polar Surface Area: 86.38 Å^2
• Rotatable Bonds: 6