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

• ChemBase ID: 828922
• Molecular Formular: C20H20N6O2
• Molecular Mass: 376.4118
• Monoisotopic Mass: 376.16477391
• SMILES: n1n[nH]c(n1)c1cc(CNC(=O)c2cc(NC(=O)C3CC3)c(cc2)C)ccc1
• Canonical SMILES: O=C(C1CC1)Nc1cc(ccc1C)C(=O)NCc1cccc(c1)c1nnn[nH]1
• InChI: InChI=1S/C20H20N6O2/c1-12-5-6-16(10-17(12)22-20(28)14-7-8-14)19(27)21-11-13-3-2-4-15(9-13)18-23-25-26-24-18/h2-6,9-10,14H,7-8,11H2,1H3,(H,21,27)(H,22,28)(H,23,24,25,26)
• InChIKey: ZILGKLUANGMDLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.2918215
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.4937812
• LogD (pH = 7.4): 0.9850717
• Log P: 2.5835233
• Molar Refractivity: 119.3113 cm^3
• Polarizability: 39.53537 Å^3
• Polar Surface Area: 112.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.2
• LOG S: -2.97
• Polar Surface Area: 112.66 Å^2
• Rotatable Bonds: 6