1-(2-{[(1,3-benzoxazol-2-yl)amino]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl)ethan-1-one

• ChemBase ID: 604516
• Molecular Formular: C17H19N5O2
• Molecular Mass: 325.36506
• Monoisotopic Mass: 325.15387487
• SMILES: c12n(nc(c1)CNc1nc3c(o1)cccc3)CCCN(C2)C(=O)C
• Canonical SMILES: CC(=O)N1CCCn2c(C1)cc(n2)CNc1nc2c(o1)cccc2
• InChI: InChI=1S/C17H19N5O2/c1-12(23)21-7-4-8-22-14(11-21)9-13(20-22)10-18-17-19-15-5-2-3-6-16(15)24-17/h2-3,5-6,9H,4,7-8,10-11H2,1H3,(H,18,19)
• InChIKey: IKEYEUXSRDTTMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{[(1,3-benzoxazol-2-yl)amino]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl)ethan-1-one
• IUPAC Traditional name: 1-{2-[(1,3-benzoxazol-2-ylamino)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl}ethanone
• Synonyms: N-[(5-acetyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-1,3-benzoxazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.076834
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.68737525
• LogD (pH = 7.4): 0.6873381
• Log P: 0.6874256
• Molar Refractivity: 100.9718 cm^3
• Polarizability: 34.7278 Å^3
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.03
• LOG S: -2.45
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 3