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

• ChemBase ID: 365714
• Molecular Formular: C20H29N5O2
• Molecular Mass: 371.47656
• Monoisotopic Mass: 371.23212519
• SMILES: n12c(nnc1CCN(CC2)Cc1ccc(cc1)C)C(NC(=O)CCOC)C
• Canonical SMILES: COCCC(=O)NC(c1nnc2n1CCN(CC2)Cc1ccc(cc1)C)C
• InChI: InChI=1S/C20H29N5O2/c1-15-4-6-17(7-5-15)14-24-10-8-18-22-23-20(25(18)12-11-24)16(2)21-19(26)9-13-27-3/h4-7,16H,8-14H2,1-3H3,(H,21,26)
• InChIKey: AMQVDFKDUACMIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.05257
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.3851122
• LogD (pH = 7.4): 0.3796009
• Log P: 1.0853827
• Molar Refractivity: 107.2705 cm^3
• Polarizability: 40.41782 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: 0.38
• LOG S: -2.96
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 6