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

• ChemBase ID: 762030
• Molecular Formular: C18H25N9O
• Molecular Mass: 383.4508
• Monoisotopic Mass: 383.21820647
• SMILES: n1(c(nnn1)CN(C(C)C)C)CC(=O)NC(c1ccc(n2ncnc2)cc1)C
• Canonical SMILES: O=C(Cn1nnnc1CN(C(C)C)C)NC(c1ccc(cc1)n1cncn1)C
• InChI: InChI=1S/C18H25N9O/c1-13(2)25(4)9-17-22-23-24-26(17)10-18(28)21-14(3)15-5-7-16(8-6-15)27-12-19-11-20-27/h5-8,11-14H,9-10H2,1-4H3,(H,21,28)
• InChIKey: GAOXSOIPSSMTSP-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-[4-(1H-1,2,4-triazol-1-yl)phenyl]ethyl}acetamide
• IUPAC Traditional name: 2-(5-{[isopropyl(methyl)amino]methyl}-1,2,3,4-tetrazol-1-yl)-N-{1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl}acetamide
• Synonyms: 2-(5-{[isopropyl(methyl)amino]methyl}-1H-tetrazol-1-yl)-N-{1-[4-(1H-1,2,4-triazol-1-yl)phenyl]ethyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.669617
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.47937492
• LogD (pH = 7.4): 0.5223648
• Log P: 0.5757217
• Molar Refractivity: 119.9424 cm^3
• Polarizability: 40.49824 Å^3
• Polar Surface Area: 106.65 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: 0.39
• LOG S: -2.33
• Polar Surface Area: 106.65 Å^2
• Rotatable Bonds: 8