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

• ChemBase ID: 524226
• Molecular Formular: C27H35N5O
• Molecular Mass: 445.5997
• Monoisotopic Mass: 445.28416077
• SMILES: c1(n2c(nn1)CCN(Cc1cc(c3c(C)cccc3)ccc1)CC2)C(NC(=O)CC)C(C)C
• Canonical SMILES: CCC(=O)NC(c1nnc2n1CCN(CC2)Cc1cccc(c1)c1ccccc1C)C(C)C
• InChI: InChI=1S/C27H35N5O/c1-5-25(33)28-26(19(2)3)27-30-29-24-13-14-31(15-16-32(24)27)18-21-10-8-11-22(17-21)23-12-7-6-9-20(23)4/h6-12,17,19,26H,5,13-16,18H2,1-4H3,(H,28,33)
• InChIKey: GTDVXILVRKNINQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-methyl-1-(7-{[3-(2-methylphenyl)phenyl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)propyl]propanamide
• IUPAC Traditional name: N-[2-methyl-1-(7-{[3-(2-methylphenyl)phenyl]methyl}-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)propyl]propanamide
• Synonyms: N-(2-methyl-1-{7-[(2'-methyl-3-biphenylyl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}propyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.136186
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8497745
• LogD (pH = 7.4): 3.6061795
• Log P: 4.2577477
• Molar Refractivity: 134.8764 cm^3
• Polarizability: 52.54448 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.25
• LOG S: -5.38
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 5