N-({7-[(4-ethylphenyl)methyl]-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: 352000
• Molecular Formular: C24H30N6O
• Molecular Mass: 418.5346
• Monoisotopic Mass: 418.24810961
• SMILES: n12c(nnc1CCN(CC2)Cc1ccc(cc1)CC)CNC(=O)CCc1cnccc1
• Canonical SMILES: CCc1ccc(cc1)CN1CCc2n(CC1)c(nn2)CNC(=O)CCc1cccnc1
• InChI: InChI=1S/C24H30N6O/c1-2-19-5-7-21(8-6-19)18-29-13-11-22-27-28-23(30(22)15-14-29)17-26-24(31)10-9-20-4-3-12-25-16-20/h3-8,12,16H,2,9-11,13-15,17-18H2,1H3,(H,26,31)
• InChIKey: YKGGNNWOARGCQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({7-[(4-ethylphenyl)methyl]-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-ethylphenyl)methyl]-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-ethylbenzyl)-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: 13.286866
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.6561556
• LogD (pH = 7.4): 1.2042538
• Log P: 1.9595319
• Molar Refractivity: 123.3908 cm^3
• Polarizability: 46.573467 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.03
• LOG S: -4.15
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 7