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

• ChemBase ID: 849250
• Molecular Formular: C19H22N4O2
• Molecular Mass: 338.40358
• Monoisotopic Mass: 338.17427596
• SMILES: n12nc(cc1CNCCC2)CCC(=O)NCc1oc2c(c1)cccc2
• Canonical SMILES: O=C(CCc1nn2c(c1)CNCCC2)NCc1cc2c(o1)cccc2
• InChI: InChI=1S/C19H22N4O2/c24-19(21-13-17-10-14-4-1-2-5-18(14)25-17)7-6-15-11-16-12-20-8-3-9-23(16)22-15/h1-2,4-5,10-11,20H,3,6-9,12-13H2,(H,21,24)
• InChIKey: FOKUYGUUOCNZNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.937384
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.9513813
• LogD (pH = 7.4): -0.32995534
• Log P: 0.9444546
• Molar Refractivity: 106.5182 cm^3
• Polarizability: 37.7576 Å^3
• Polar Surface Area: 72.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.8
• LOG S: -2.35
• Polar Surface Area: 72.09 Å^2
• Rotatable Bonds: 5