4-(2-methylphenyl)-N-[3-(1H-1,2,3,4-tetrazol-1-yl)phenyl]-1,4-diazepane-1-carboxamide

• ChemBase ID: 598760
• Molecular Formular: C20H23N7O
• Molecular Mass: 377.44292
• Monoisotopic Mass: 377.19640839
• SMILES: n1(nnnc1)c1cc(NC(=O)N2CCN(c3c(C)cccc3)CCC2)ccc1
• Canonical SMILES: O=C(N1CCCN(CC1)c1ccccc1C)Nc1cccc(c1)n1cnnn1
• InChI: InChI=1S/C20H23N7O/c1-16-6-2-3-9-19(16)25-10-5-11-26(13-12-25)20(28)22-17-7-4-8-18(14-17)27-15-21-23-24-27/h2-4,6-9,14-15H,5,10-13H2,1H3,(H,22,28)
• InChIKey: NMPVMBWQULQOEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methylphenyl)-N-[3-(1H-1,2,3,4-tetrazol-1-yl)phenyl]-1,4-diazepane-1-carboxamide
• IUPAC Traditional name: 4-(2-methylphenyl)-N-[3-(1,2,3,4-tetrazol-1-yl)phenyl]-1,4-diazepane-1-carboxamide
• Synonyms: 4-(2-methylphenyl)-N-[3-(1H-tetrazol-1-yl)phenyl]-1,4-diazepane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.14658
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.5478516
• LogD (pH = 7.4): 2.671971
• Log P: 2.673808
• Molar Refractivity: 112.7812 cm^3
• Polarizability: 40.81086 Å^3
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.89
• LOG S: -3.57
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 3