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

• ChemBase ID: 572644
• Molecular Formular: C26H30N6O4
• Molecular Mass: 490.5542
• Monoisotopic Mass: 490.23285347
• SMILES: n12c(nnc1CCN(C(=O)CCC(=O)c1ccc(cc1)OC)CC2)CNC(=O)CCc1cnccc1
• Canonical SMILES: COc1ccc(cc1)C(=O)CCC(=O)N1CCn2c(CC1)nnc2CNC(=O)CCc1cccnc1
• InChI: InChI=1S/C26H30N6O4/c1-36-21-7-5-20(6-8-21)22(33)9-11-26(35)31-14-12-23-29-30-24(32(23)16-15-31)18-28-25(34)10-4-19-3-2-13-27-17-19/h2-3,5-8,13,17H,4,9-12,14-16,18H2,1H3,(H,28,34)
• InChIKey: LIQKCDITEXZSAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({7-[4-(4-methoxyphenyl)-4-oxobutanoyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)-3-(pyridin-3-yl)propanamide
• IUPAC Traditional name: N-({7-[4-(4-methoxyphenyl)-4-oxobutanoyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)-3-(pyridin-3-yl)propanamide
• Synonyms: N-({7-[4-(4-methoxyphenyl)-4-oxobutanoyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)-3-(3-pyridinyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.168446
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.16657414
• LogD (pH = 7.4): -0.07592993
• Log P: -0.074606374
• Molar Refractivity: 134.5808 cm^3
• Polarizability: 50.94142 Å^3
• Polar Surface Area: 119.31 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: -0.61
• LOG S: -4.07
• Polar Surface Area: 119.31 Å^2
• Rotatable Bonds: 9