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

• ChemBase ID: 385672
• Molecular Formular: C24H29N5O2
• Molecular Mass: 419.51936
• Monoisotopic Mass: 419.23212519
• SMILES: n12c(nnc1CCNC(=O)c1ccc(cc1)OC)CCN(CC2)Cc1ccc(cc1)C
• Canonical SMILES: COc1ccc(cc1)C(=O)NCCc1nnc2n1CCN(CC2)Cc1ccc(cc1)C
• InChI: InChI=1S/C24H29N5O2/c1-18-3-5-19(6-4-18)17-28-14-12-23-27-26-22(29(23)16-15-28)11-13-25-24(30)20-7-9-21(31-2)10-8-20/h3-10H,11-17H2,1-2H3,(H,25,30)
• InChIKey: PAUOKEUYUKGDBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.072066
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.14279401
• LogD (pH = 7.4): 1.6275934
• Log P: 2.387243
• Molar Refractivity: 123.4569 cm^3
• Polarizability: 46.090515 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.73
• LOG S: -4.9
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 6