N-methyl-4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}benzamide

• ChemBase ID: 512780
• Molecular Formular: C20H19N7O
• Molecular Mass: 373.41116
• Monoisotopic Mass: 373.16510826
• SMILES: n1c(nnn1C)c1ccc(C(=O)N(Cc2ccc(n3nccc3)cc2)C)cc1
• Canonical SMILES: Cn1nnc(n1)c1ccc(cc1)C(=O)N(Cc1ccc(cc1)n1cccn1)C
• InChI: InChI=1S/C20H19N7O/c1-25(14-15-4-10-18(11-5-15)27-13-3-12-21-27)20(28)17-8-6-16(7-9-17)19-22-24-26(2)23-19/h3-13H,14H2,1-2H3
• InChIKey: HYBISXPGXGMHCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.157136
• LogD (pH = 7.4): 3.1571925
• Log P: 3.1571932
• Molar Refractivity: 130.4823 cm^3
• Polarizability: 40.601723 Å^3
• Polar Surface Area: 81.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.72
• LOG S: -3.39
• Polar Surface Area: 81.73 Å^2
• Rotatable Bonds: 5