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

• ChemBase ID: 546987
• Molecular Formular: C21H26N6O
• Molecular Mass: 378.47074
• Monoisotopic Mass: 378.21680948
• SMILES: n12nc(cc1CNCCC2)CCC(=O)NCc1cn(nc1)Cc1ccccc1
• Canonical SMILES: O=C(CCc1nn2c(c1)CNCCC2)NCc1cnn(c1)Cc1ccccc1
• InChI: InChI=1S/C21H26N6O/c28-21(8-7-19-11-20-14-22-9-4-10-27(20)25-19)23-12-18-13-24-26(16-18)15-17-5-2-1-3-6-17/h1-3,5-6,11,13,16,22H,4,7-10,12,14-15H2,(H,23,28)
• InChIKey: BJIWPJNHUXTNDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.3323965
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.8782407
• LogD (pH = 7.4): -0.25674766
• Log P: 1.0176632
• Molar Refractivity: 131.3156 cm^3
• Polarizability: 41.542187 Å^3
• Polar Surface Area: 76.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.09
• LOG S: -3.19
• Polar Surface Area: 76.77 Å^2
• Rotatable Bonds: 7