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

• ChemBase ID: 776457
• Molecular Formular: C26H33N5O
• Molecular Mass: 431.57312
• Monoisotopic Mass: 431.2685107
• SMILES: c1(n2c(nn1)CCN(CC2)Cc1ccc(c2ccccc2)cc1)C(NC(=O)CC)C(C)C
• Canonical SMILES: CCC(=O)NC(c1nnc2n1CCN(CC2)Cc1ccc(cc1)c1ccccc1)C(C)C
• InChI: InChI=1S/C26H33N5O/c1-4-24(32)27-25(19(2)3)26-29-28-23-14-15-30(16-17-31(23)26)18-20-10-12-22(13-11-20)21-8-6-5-7-9-21/h5-13,19,25H,4,14-18H2,1-3H3,(H,27,32)
• InChIKey: DMGMIJOKKCEIQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.033483
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2625549
• LogD (pH = 7.4): 3.0284975
• Log P: 3.7443266
• Molar Refractivity: 129.8352 cm^3
• Polarizability: 50.77856 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: 3.05
• LOG S: -4.79
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 5