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

• ChemBase ID: 684371
• Molecular Formular: C21H28N4O
• Molecular Mass: 352.47322
• Monoisotopic Mass: 352.22631154
• SMILES: c12n(nc(c1)CCC(=O)NC1CC1)CCCN(C2)Cc1c(C)cccc1
• Canonical SMILES: O=C(NC1CC1)CCc1nn2c(c1)CN(CCC2)Cc1ccccc1C
• InChI: InChI=1S/C21H28N4O/c1-16-5-2-3-6-17(16)14-24-11-4-12-25-20(15-24)13-19(23-25)9-10-21(26)22-18-7-8-18/h2-3,5-6,13,18H,4,7-12,14-15H2,1H3,(H,22,26)
• InChIKey: FYBNUINCYGEJHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.489162
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.13953939
• LogD (pH = 7.4): 1.8143309
• Log P: 2.227364
• Molar Refractivity: 115.3467 cm^3
• Polarizability: 39.943863 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.22
• LOG S: -2.81
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6