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

• ChemBase ID: 537742
• Molecular Formular: C25H31N5O
• Molecular Mass: 417.54654
• Monoisotopic Mass: 417.25286064
• SMILES: n12c(nnc1CCNC(=O)C(C)C)CCN(CC2)Cc1ccc(c2ccccc2)cc1
• Canonical SMILES: CC(C(=O)NCCc1nnc2n1CCN(CC2)Cc1ccc(cc1)c1ccccc1)C
• InChI: InChI=1S/C25H31N5O/c1-19(2)25(31)26-14-12-23-27-28-24-13-15-29(16-17-30(23)24)18-20-8-10-22(11-9-20)21-6-4-3-5-7-21/h3-11,19H,12-18H2,1-2H3,(H,26,31)
• InChIKey: SGVNGIVGLROXGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.508638
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.52592784
• LogD (pH = 7.4): 2.2971637
• Log P: 3.0680661
• Molar Refractivity: 125.6196 cm^3
• Polarizability: 48.93406 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: 1.82
• LOG S: -4.95
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6