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

• ChemBase ID: 530640
• Molecular Formular: C25H34N6O3
• Molecular Mass: 466.57586
• Monoisotopic Mass: 466.26923898
• SMILES: n12c(nnc1CCN(CC2)Cc1ccc(N(CC)CC)cc1)CNC(=O)c1oc(cc1)COC
• Canonical SMILES: COCc1ccc(o1)C(=O)NCc1nnc2n1CCN(CC2)Cc1ccc(cc1)N(CC)CC
• InChI: InChI=1S/C25H34N6O3/c1-4-30(5-2)20-8-6-19(7-9-20)17-29-13-12-23-27-28-24(31(23)15-14-29)16-26-25(32)22-11-10-21(34-22)18-33-3/h6-11H,4-5,12-18H2,1-3H3,(H,26,32)
• InChIKey: HARKBTOAAMKZAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(7-{[4-(diethylamino)phenyl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]-5-(methoxymethyl)furan-2-carboxamide
• IUPAC Traditional name: N-[(7-{[4-(diethylamino)phenyl]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-(diethylamino)benzyl]-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): -1.4036977
• LogD (pH = 7.4): 0.7083336
• Log P: 1.4721645
• Molar Refractivity: 135.0144 cm^3
• Polarizability: 49.73279 Å^3
• Polar Surface Area: 88.66 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.46
• LOG S: -4.91
• Polar Surface Area: 88.66 Å^2
• Rotatable Bonds: 6