N-[(7-{[4-(2-hydroxyethoxy)phenyl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]pyridine-4-carboxamide

• ChemBase ID: 435244
• Molecular Formular: C22H26N6O3
• Molecular Mass: 422.48024
• Monoisotopic Mass: 422.20663872
• SMILES: n12c(nnc1CCN(CC2)Cc1ccc(cc1)OCCO)CNC(=O)c1ccncc1
• Canonical SMILES: OCCOc1ccc(cc1)CN1CCc2n(CC1)c(nn2)CNC(=O)c1ccncc1
• InChI: InChI=1S/C22H26N6O3/c29-13-14-31-19-3-1-17(2-4-19)16-27-10-7-20-25-26-21(28(20)12-11-27)15-24-22(30)18-5-8-23-9-6-18/h1-6,8-9,29H,7,10-16H2,(H,24,30)
• InChIKey: TYPCKOMHDOPNOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(7-{[4-(2-hydroxyethoxy)phenyl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]pyridine-4-carboxamide
• IUPAC Traditional name: N-[(7-{[4-(2-hydroxyethoxy)phenyl]methyl}-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]pyridine-4-carboxamide
• Synonyms: N-({7-[4-(2-hydroxyethoxy)benzyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)isonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.976345
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -2.7568483
• LogD (pH = 7.4): -0.98775434
• Log P: -0.27096546
• Molar Refractivity: 117.8517 cm^3
• Polarizability: 44.074566 Å^3
• Polar Surface Area: 105.4 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 2
• Log P: -0.42
• LOG S: -3.18
• Polar Surface Area: 105.4 Å^2
• Rotatable Bonds: 8