N-(diphenylmethyl)-2-(5-{[methyl(propan-2-yl)amino]methyl}-1H-1,2,3,4-tetrazol-1-yl)acetamide

• ChemBase ID: 671836
• Molecular Formular: C21H26N6O
• Molecular Mass: 378.47074
• Monoisotopic Mass: 378.21680948
• SMILES: n1(c(nnn1)CN(C(C)C)C)CC(=O)NC(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(NC(c1ccccc1)c1ccccc1)Cn1nnnc1CN(C(C)C)C
• InChI: InChI=1S/C21H26N6O/c1-16(2)26(3)14-19-23-24-25-27(19)15-20(28)22-21(17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-13,16,21H,14-15H2,1-3H3,(H,22,28)
• InChIKey: ZWFLKIPWGCQFQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(diphenylmethyl)-2-(5-{[methyl(propan-2-yl)amino]methyl}-1H-1,2,3,4-tetrazol-1-yl)acetamide
• IUPAC Traditional name: N-(diphenylmethyl)-2-(5-{[isopropyl(methyl)amino]methyl}-1,2,3,4-tetrazol-1-yl)acetamide
• Synonyms: N-(diphenylmethyl)-2-(5-{[isopropyl(methyl)amino]methyl}-1H-tetrazol-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.857921
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4890894
• LogD (pH = 7.4): 2.490731
• Log P: 2.544088
• Molar Refractivity: 122.2706 cm^3
• Polarizability: 42.038715 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.42
• LOG S: -3.21
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 7