N-({5-acetyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3-(3-methoxyphenyl)propanamide

• ChemBase ID: 337175
• Molecular Formular: C20H26N4O3
• Molecular Mass: 370.44544
• Monoisotopic Mass: 370.20049071
• SMILES: c12n(nc(c1)CNC(=O)CCc1cc(OC)ccc1)CCCN(C2)C(=O)C
• Canonical SMILES: COc1cccc(c1)CCC(=O)NCc1nn2c(c1)CN(CCC2)C(=O)C
• InChI: InChI=1S/C20H26N4O3/c1-15(25)23-9-4-10-24-18(14-23)12-17(22-24)13-21-20(26)8-7-16-5-3-6-19(11-16)27-2/h3,5-6,11-12H,4,7-10,13-14H2,1-2H3,(H,21,26)
• InChIKey: SMAKUXFJJBYCKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({5-acetyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3-(3-methoxyphenyl)propanamide
• IUPAC Traditional name: N-({5-acetyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3-(3-methoxyphenyl)propanamide
• Synonyms: N-[(5-acetyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-3-(3-methoxyphenyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.228597
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.52512866
• LogD (pH = 7.4): 0.5251567
• Log P: 0.52515703
• Molar Refractivity: 113.7303 cm^3
• Polarizability: 39.358253 Å^3
• Polar Surface Area: 76.46 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: 0.21
• LOG S: -3.39
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 6