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

• ChemBase ID: 319219
• Molecular Formular: C24H31N5O4
• Molecular Mass: 453.53404
• Monoisotopic Mass: 453.2376045
• SMILES: n12c(nnc1CCN(CC2)Cc1ccc(OC(C)C)cc1)CNC(=O)c1oc(cc1)COC
• Canonical SMILES: COCc1ccc(o1)C(=O)NCc1nnc2n1CCN(CC2)Cc1ccc(cc1)OC(C)C
• InChI: InChI=1S/C24H31N5O4/c1-17(2)32-19-6-4-18(5-7-19)15-28-11-10-22-26-27-23(29(22)13-12-28)14-25-24(30)21-9-8-20(33-21)16-31-3/h4-9,17H,10-16H2,1-3H3,(H,25,30)
• InChIKey: ZQUWXDMYDXMRTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(methoxymethyl)-N-[(7-{[4-(propan-2-yloxy)phenyl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]furan-2-carboxamide
• IUPAC Traditional name: N-({7-[(4-isopropoxyphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)-5-(methoxymethyl)furan-2-carboxamide
• Synonyms: N-{[7-(4-isopropoxybenzyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}-5-(methoxymethyl)-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.719332
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.2165425
• LogD (pH = 7.4): 0.5495204
• Log P: 1.2662165
• Molar Refractivity: 126.7192 cm^3
• Polarizability: 47.44288 Å^3
• Polar Surface Area: 94.65 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 0.99
• LOG S: -4.47
• Polar Surface Area: 94.65 Å^2
• Rotatable Bonds: 7