2-methoxy-N,N-bis(propan-2-yl)-6-[1-(1H-1,2,3,4-tetrazol-5-yl)-1H-pyrazol-4-yl]benzamide

• ChemBase ID: 753091
• Molecular Formular: C18H23N7O2
• Molecular Mass: 369.42092
• Monoisotopic Mass: 369.19132301
• SMILES: c1(n2ncc(c2)c2c(C(=O)N(C(C)C)C(C)C)c(OC)ccc2)nnn[nH]1
• Canonical SMILES: COc1cccc(c1C(=O)N(C(C)C)C(C)C)c1cnn(c1)c1nnn[nH]1
• InChI: InChI=1S/C18H23N7O2/c1-11(2)25(12(3)4)17(26)16-14(7-6-8-15(16)27-5)13-9-19-24(10-13)18-20-22-23-21-18/h6-12H,1-5H3,(H,20,21,22,23)
• InChIKey: ZMGKLKBPBTVSCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-N,N-bis(propan-2-yl)-6-[1-(1H-1,2,3,4-tetrazol-5-yl)-1H-pyrazol-4-yl]benzamide
• IUPAC Traditional name: N,N-diisopropyl-2-methoxy-6-[1-(1H-1,2,3,4-tetrazol-5-yl)pyrazol-4-yl]benzamide
• Synonyms: N,N-diisopropyl-2-methoxy-6-[1-(1H-tetrazol-5-yl)-1H-pyrazol-4-yl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.699761
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.1271749
• LogD (pH = 7.4): 0.97196937
• Log P: 2.3334167
• Molar Refractivity: 104.9596 cm^3
• Polarizability: 39.167427 Å^3
• Polar Surface Area: 101.82 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.62
• LOG S: -3.28
• Polar Surface Area: 101.82 Å^2
• Rotatable Bonds: 6