5-[3-(2-methylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-1-phenyl-1H-1,2,3,4-tetrazole

• ChemBase ID: 672421
• Molecular Formular: C17H21N7
• Molecular Mass: 323.39554
• Monoisotopic Mass: 323.18584371
• SMILES: c1(n(nnn1)c1ccccc1)N1Cc2c(n[nH]c2CC1)CC(C)C
• Canonical SMILES: CC(Cc1n[nH]c2c1CN(CC2)c1nnnn1c1ccccc1)C
• InChI: InChI=1S/C17H21N7/c1-12(2)10-16-14-11-23(9-8-15(14)18-19-16)17-20-21-22-24(17)13-6-4-3-5-7-13/h3-7,12H,8-11H2,1-2H3,(H,18,19)
• InChIKey: ZBCHGBQJYHZRKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.754155
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.1248512
• LogD (pH = 7.4): 3.1262848
• Log P: 3.126303
• Molar Refractivity: 96.8603 cm^3
• Polarizability: 35.190258 Å^3
• Polar Surface Area: 75.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.39
• LOG S: -4.46
• Polar Surface Area: 75.52 Å^2
• Rotatable Bonds: 4