2-methoxy-N,N-bis(propan-2-yl)-6-{1H-[1,2,3]triazolo[4,5-b]pyridin-6-yl}benzamide

• ChemBase ID: 623911
• Molecular Formular: C19H23N5O2
• Molecular Mass: 353.41822
• Monoisotopic Mass: 353.185175
• SMILES: C(=O)(c1c(c2cc3c(nn[nH]3)nc2)cccc1OC)N(C(C)C)C(C)C
• Canonical SMILES: COc1cccc(c1C(=O)N(C(C)C)C(C)C)c1cnc2c(c1)[nH]nn2
• InChI: InChI=1S/C19H23N5O2/c1-11(2)24(12(3)4)19(25)17-14(7-6-8-16(17)26-5)13-9-15-18(20-10-13)22-23-21-15/h6-12H,1-5H3,(H,20,21,22,23)
• InChIKey: CEGIUJMHNFZQNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-N,N-bis(propan-2-yl)-6-{1H-[1,2,3]triazolo[4,5-b]pyridin-6-yl}benzamide
• IUPAC Traditional name: N,N-diisopropyl-2-methoxy-6-{1H-[1,2,3]triazolo[4,5-b]pyridin-6-yl}benzamide
• Synonyms: N,N-diisopropyl-2-methoxy-6-(1H-[1,2,3]triazolo[4,5-b]pyridin-6-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.1660604
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.7338853
• LogD (pH = 7.4): 2.327187
• Log P: 2.7429268
• Molar Refractivity: 102.28 cm^3
• Polarizability: 39.572327 Å^3
• Polar Surface Area: 84.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.86
• LOG S: -3.37
• Polar Surface Area: 84.0 Å^2
• Rotatable Bonds: 5