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

• ChemBase ID: 398107
• Molecular Formular: C27H35N5O2
• Molecular Mass: 461.5991
• Monoisotopic Mass: 461.27907539
• SMILES: n12c(nnc1CCN(CC2)Cc1ccc(OC(C)C)cc1)C(NC(=O)CCc1ccccc1)C
• Canonical SMILES: O=C(NC(c1nnc2n1CCN(CC2)Cc1ccc(cc1)OC(C)C)C)CCc1ccccc1
• InChI: InChI=1S/C27H35N5O2/c1-20(2)34-24-12-9-23(10-13-24)19-31-16-15-25-29-30-27(32(25)18-17-31)21(3)28-26(33)14-11-22-7-5-4-6-8-22/h4-10,12-13,20-21H,11,14-19H2,1-3H3,(H,28,33)
• InChIKey: MVCXSUQYTAQZDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.14016
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.9728211
• LogD (pH = 7.4): 2.732559
• Log P: 3.4036903
• Molar Refractivity: 136.03 cm^3
• Polarizability: 51.911255 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.56
• LOG S: -5.48
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 8