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

• ChemBase ID: 391123
• Molecular Formular: C19H26N8O
• Molecular Mass: 382.46274
• Monoisotopic Mass: 382.22295749
• SMILES: n1(c(nnn1)CN(C(C)C)C)CC(=O)NCc1cn(nc1)c1c(C)cccc1
• Canonical SMILES: O=C(Cn1nnnc1CN(C(C)C)C)NCc1cnn(c1)c1ccccc1C
• InChI: InChI=1S/C19H26N8O/c1-14(2)25(4)12-18-22-23-24-27(18)13-19(28)20-9-16-10-21-26(11-16)17-8-6-5-7-15(17)3/h5-8,10-11,14H,9,12-13H2,1-4H3,(H,20,28)
• InChIKey: ZOPCDQXGWGDSDX-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-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}acetamide
• IUPAC Traditional name: 2-(5-{[isopropyl(methyl)amino]methyl}-1,2,3,4-tetrazol-1-yl)-N-{[1-(2-methylphenyl)pyrazol-4-yl]methyl}acetamide
• Synonyms: 2-(5-{[isopropyl(methyl)amino]methyl}-1H-tetrazol-1-yl)-N-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.999836
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.3040575
• LogD (pH = 7.4): 1.3057318
• Log P: 1.3590877
• Molar Refractivity: 121.3907 cm^3
• Polarizability: 41.292614 Å^3
• Polar Surface Area: 93.76 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 1.63
• LOG S: -3.15
• Polar Surface Area: 93.76 Å^2
• Rotatable Bonds: 7