4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-N-[4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)phenyl]piperazine-1-carboxamide

• ChemBase ID: 400932
• Molecular Formular: C17H21N9O2
• Molecular Mass: 383.40774
• Monoisotopic Mass: 383.18182096
• SMILES: n1c(nnn1C)c1ccc(NC(=O)N2CCN(Cc3nc(on3)C)CC2)cc1
• Canonical SMILES: O=C(N1CCN(CC1)Cc1noc(n1)C)Nc1ccc(cc1)c1nnn(n1)C
• InChI: InChI=1S/C17H21N9O2/c1-12-18-15(22-28-12)11-25-7-9-26(10-8-25)17(27)19-14-5-3-13(4-6-14)16-20-23-24(2)21-16/h3-6H,7-11H2,1-2H3,(H,19,27)
• InChIKey: GDVDEWGKWPPXBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-N-[4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)phenyl]piperazine-1-carboxamide
• IUPAC Traditional name: N-[4-(2-methyl-1,2,3,4-tetrazol-5-yl)phenyl]-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazine-1-carboxamide
• Synonyms: 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-N-[4-(2-methyl-2H-tetrazol-5-yl)phenyl]piperazine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.723757
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.7528377
• LogD (pH = 7.4): 1.7756486
• Log P: 1.7759494
• Molar Refractivity: 127.1995 cm^3
• Polarizability: 38.14203 Å^3
• Polar Surface Area: 118.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 0.45
• LOG S: -2.38
• Polar Surface Area: 118.1 Å^2
• Rotatable Bonds: 4