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

• ChemBase ID: 551876
• Molecular Formular: C19H27N7O2
• Molecular Mass: 385.46338
• Monoisotopic Mass: 385.22262314
• SMILES: n1(c(nnn1)CN(C(C)C)C)CC(=O)NCc1ccc(N2C(=O)CCC2)cc1
• Canonical SMILES: O=C(Cn1nnnc1CN(C(C)C)C)NCc1ccc(cc1)N1CCCC1=O
• InChI: InChI=1S/C19H27N7O2/c1-14(2)24(3)12-17-21-22-23-26(17)13-18(27)20-11-15-6-8-16(9-7-15)25-10-4-5-19(25)28/h6-9,14H,4-5,10-13H2,1-3H3,(H,20,27)
• InChIKey: HAYAROKAGHMYDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.942754
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.9663717
• LogD (pH = 7.4): 0.035271708
• Log P: 0.08862718
• Molar Refractivity: 118.862 cm^3
• Polarizability: 40.311287 Å^3
• Polar Surface Area: 96.25 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.03
• LOG S: -2.22
• Polar Surface Area: 96.25 Å^2
• Rotatable Bonds: 7