4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)-N-(1-phenylbutyl)benzamide

• ChemBase ID: 746971
• Molecular Formular: C19H21N5O
• Molecular Mass: 335.40294
• Monoisotopic Mass: 335.17461032
• SMILES: n1c(nnn1C)c1ccc(C(=O)NC(c2ccccc2)CCC)cc1
• Canonical SMILES: CCCC(c1ccccc1)NC(=O)c1ccc(cc1)c1nnn(n1)C
• InChI: InChI=1S/C19H21N5O/c1-3-7-17(14-8-5-4-6-9-14)20-19(25)16-12-10-15(11-13-16)18-21-23-24(2)22-18/h4-6,8-13,17H,3,7H2,1-2H3,(H,20,25)
• InChIKey: ADHQUJYEDWNBCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)-N-(1-phenylbutyl)benzamide
• IUPAC Traditional name: 4-(2-methyl-1,2,3,4-tetrazol-5-yl)-N-(1-phenylbutyl)benzamide
• Synonyms: 4-(2-methyl-2H-tetrazol-5-yl)-N-(1-phenylbutyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.324881
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.251246
• LogD (pH = 7.4): 4.251246
• Log P: 4.251246
• Molar Refractivity: 120.7677 cm^3
• Polarizability: 37.210197 Å^3
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.73
• LOG S: -5.14
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 4