N-[2-(2-methoxyphenyl)ethyl]-2-{2-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl}acetamide

• ChemBase ID: 724213
• Molecular Formular: C19H26N4O2
• Molecular Mass: 342.43534
• Monoisotopic Mass: 342.20557609
• SMILES: c12n(nc(c1)C)CCCN(C2)CC(=O)NCCc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CCNC(=O)CN1CCCn2c(C1)cc(n2)C
• InChI: InChI=1S/C19H26N4O2/c1-15-12-17-13-22(10-5-11-23(17)21-15)14-19(24)20-9-8-16-6-3-4-7-18(16)25-2/h3-4,6-7,12H,5,8-11,13-14H2,1-2H3,(H,20,24)
• InChIKey: HRWDHQNAJDAGMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2-methoxyphenyl)ethyl]-2-{2-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl}acetamide
• IUPAC Traditional name: N-[2-(2-methoxyphenyl)ethyl]-2-{2-methyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl}acetamide
• Synonyms: N-[2-(2-methoxyphenyl)ethyl]-2-(2-methyl-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepin-5(6H)-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.3361225
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.08247893
• LogD (pH = 7.4): 0.9911654
• Log P: 1.0324886
• Molar Refractivity: 109.5038 cm^3
• Polarizability: 37.66332 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.62
• LOG S: -3.08
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 6