N-methyl-3-propyl-N-{[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}-1H-pyrazole-5-carboxamide

• ChemBase ID: 616473
• Molecular Formular: C16H19N7O
• Molecular Mass: 325.36836
• Monoisotopic Mass: 325.16510826
• SMILES: c1(C(=O)N(Cc2cc(c3nnn[nH]3)ccc2)C)[nH]nc(c1)CCC
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)N(Cc1cccc(c1)c1[nH]nnn1)C
• InChI: InChI=1S/C16H19N7O/c1-3-5-13-9-14(18-17-13)16(24)23(2)10-11-6-4-7-12(8-11)15-19-21-22-20-15/h4,6-9H,3,5,10H2,1-2H3,(H,17,18)(H,19,20,21,22)
• InChIKey: DVYYNJOVWDPXSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-3-propyl-N-{[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-methyl-5-propyl-N-{[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}-2H-pyrazole-3-carboxamide
• Synonyms: N-methyl-3-propyl-N-[3-(1H-tetrazol-5-yl)benzyl]-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.292149
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.6871288
• LogD (pH = 7.4): 0.17666677
• Log P: 1.7769313
• Molar Refractivity: 104.2889 cm^3
• Polarizability: 34.04356 Å^3
• Polar Surface Area: 103.45 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: 1.05
• LOG S: -2.47
• Polar Surface Area: 103.45 Å^2
• Rotatable Bonds: 6