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

• ChemBase ID: 592759
• Molecular Formular: C23H26N6O3
• Molecular Mass: 434.49094
• Monoisotopic Mass: 434.20663872
• SMILES: n12c(nnc1CCN(C(=O)CCc1cc(OC)ccc1)CC2)CNC(=O)c1ccncc1
• Canonical SMILES: COc1cccc(c1)CCC(=O)N1CCc2n(CC1)c(nn2)CNC(=O)c1ccncc1
• InChI: InChI=1S/C23H26N6O3/c1-32-19-4-2-3-17(15-19)5-6-22(30)28-12-9-20-26-27-21(29(20)14-13-28)16-25-23(31)18-7-10-24-11-8-18/h2-4,7-8,10-11,15H,5-6,9,12-14,16H2,1H3,(H,25,31)
• InChIKey: YCUULZDBZIZVNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({7-[3-(3-methoxyphenyl)propanoyl]-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-[3-(3-methoxyphenyl)propanoyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)pyridine-4-carboxamide
• Synonyms: N-({7-[3-(3-methoxyphenyl)propanoyl]-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: 13.979014
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.19734694
• LogD (pH = 7.4): 0.20042673
• Log P: 0.20046628
• Molar Refractivity: 120.5409 cm^3
• Polarizability: 45.141808 Å^3
• Polar Surface Area: 102.24 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -0.39
• LOG S: -4.48
• Polar Surface Area: 102.24 Å^2
• Rotatable Bonds: 6