4-[4-(2-methylphenyl)-1H-pyrazol-5-yl]-1-{[1,2,3,4]tetrazolo[1,5-a]pyridine-5-carbonyl}piperidine

• ChemBase ID: 685928
• Molecular Formular: C21H21N7O
• Molecular Mass: 387.43774
• Monoisotopic Mass: 387.18075833
• SMILES: n12c(C(=O)N3CCC(c4c(c5c(C)cccc5)cn[nH]4)CC3)cccc2nnn1
• Canonical SMILES: Cc1ccccc1c1cn[nH]c1C1CCN(CC1)C(=O)c1cccc2n1nnn2
• InChI: InChI=1S/C21H21N7O/c1-14-5-2-3-6-16(14)17-13-22-24-20(17)15-9-11-27(12-10-15)21(29)18-7-4-8-19-23-25-26-28(18)19/h2-8,13,15H,9-12H2,1H3,(H,22,24)
• InChIKey: DSWHUUJOHQLMAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(2-methylphenyl)-1H-pyrazol-5-yl]-1-{[1,2,3,4]tetrazolo[1,5-a]pyridine-5-carbonyl}piperidine
• IUPAC Traditional name: 4-[4-(2-methylphenyl)-2H-pyrazol-3-yl]-1-{[1,2,3,4]tetrazolo[1,5-a]pyridine-5-carbonyl}piperidine
• Synonyms: 5-({4-[4-(2-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}carbonyl)tetrazolo[1,5-a]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.351173
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.5989273
• LogD (pH = 7.4): 2.5989926
• Log P: 2.5989935
• Molar Refractivity: 123.505 cm^3
• Polarizability: 41.960564 Å^3
• Polar Surface Area: 92.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.59
• LOG S: -3.38
• Polar Surface Area: 92.07 Å^2
• Rotatable Bonds: 3