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

• ChemBase ID: 638018
• Molecular Formular: C20H23N7O
• Molecular Mass: 377.44292
• Monoisotopic Mass: 377.19640839
• SMILES: n1(nnnc1C)c1cc(NC(=O)N2C(CN(CC2)c2ccccc2)C)ccc1
• Canonical SMILES: CC1CN(CCN1C(=O)Nc1cccc(c1)n1nnnc1C)c1ccccc1
• InChI: InChI=1S/C20H23N7O/c1-15-14-25(18-8-4-3-5-9-18)11-12-26(15)20(28)21-17-7-6-10-19(13-17)27-16(2)22-23-24-27/h3-10,13,15H,11-12,14H2,1-2H3,(H,21,28)
• InChIKey: YPPWMKAWQMATTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.11764
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.6348476
• LogD (pH = 7.4): 2.6399999
• Log P: 2.6400666
• Molar Refractivity: 111.7341 cm^3
• Polarizability: 40.80834 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: 1.78
• LOG S: -3.47
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 3