N-[1-(7-{[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]-3-methoxypropanamide

• ChemBase ID: 444350
• Molecular Formular: C24H33N5O3
• Molecular Mass: 439.55052
• Monoisotopic Mass: 439.25833994
• SMILES: n12c(nnc1CCN(CC2)Cc1ccc(C#CC(O)(C)C)cc1)C(NC(=O)CCOC)C
• Canonical SMILES: COCCC(=O)NC(c1nnc2n1CCN(CC2)Cc1ccc(cc1)C#CC(O)(C)C)C
• InChI: InChI=1S/C24H33N5O3/c1-18(25-22(30)11-16-32-4)23-27-26-21-10-13-28(14-15-29(21)23)17-20-7-5-19(6-8-20)9-12-24(2,3)31/h5-8,18,31H,10-11,13-17H2,1-4H3,(H,25,30)
• InChIKey: KAKWOSZGVHUCIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(7-{[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]-3-methoxypropanamide
• IUPAC Traditional name: N-[1-(7-{[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]methyl}-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]-3-methoxypropanamide
• Synonyms: N-(1-{7-[4-(3-hydroxy-3-methyl-1-butyn-1-yl)benzyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)-3-methoxypropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.906542
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.467631
• LogD (pH = 7.4): 0.29376698
• Log P: 0.97560716
• Molar Refractivity: 123.7341 cm^3
• Polarizability: 47.377487 Å^3
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -0.59
• LOG S: -4.48
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 8