N-{[5-(2-methylpropyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-1-phenyl-1H-1,2,3,4-tetrazol-5-amine

• ChemBase ID: 837362
• Molecular Formular: C19H26N8
• Molecular Mass: 366.46334
• Monoisotopic Mass: 366.22804287
• SMILES: n1(c(nnn1)NCc1nn2c(c1)CN(CC(C)C)CCC2)c1ccccc1
• Canonical SMILES: CC(CN1CCCn2c(C1)cc(n2)CNc1nnnn1c1ccccc1)C
• InChI: InChI=1S/C19H26N8/c1-15(2)13-25-9-6-10-26-18(14-25)11-16(22-26)12-20-19-21-23-24-27(19)17-7-4-3-5-8-17/h3-5,7-8,11,15H,6,9-10,12-14H2,1-2H3,(H,20,21,24)
• InChIKey: VIMDLOWOSXJXCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(2-methylpropyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-1-phenyl-1H-1,2,3,4-tetrazol-5-amine
• IUPAC Traditional name: N-{[5-(2-methylpropyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-1-phenyl-1,2,3,4-tetrazol-5-amine
• Synonyms: N-[(5-isobutyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-1-phenyl-1H-tetrazol-5-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.004156
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.46918136
• LogD (pH = 7.4): 1.2842178
• Log P: 2.3956392
• Molar Refractivity: 120.7146 cm^3
• Polarizability: 40.4772 Å^3
• Polar Surface Area: 76.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.32
• LOG S: -2.85
• Polar Surface Area: 76.69 Å^2
• Rotatable Bonds: 6