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

• ChemBase ID: 782348
• Molecular Formular: C22H28N6O
• Molecular Mass: 392.49732
• Monoisotopic Mass: 392.23245955
• SMILES: n1(c(nnn1)CN(C(C)C)C)CC(=O)NCC(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(Cn1nnnc1CN(C(C)C)C)NCC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C22H28N6O/c1-17(2)27(3)15-21-24-25-26-28(21)16-22(29)23-14-20(18-10-6-4-7-11-18)19-12-8-5-9-13-19/h4-13,17,20H,14-16H2,1-3H3,(H,23,29)
• InChIKey: CEMCIALJQVOQLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 2.4939303
• Log P: 2.5472858
• Molar Refractivity: 127.3094 cm^3
• Polarizability: 43.885315 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• Acid pKa: 15.342854
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4922868

供应商提供(Chembridge)

• Log P: 2.73
• LOG S: -3.44
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 8
• H Acceptors: 6
• H Donor: 1