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

• ChemBase ID: 357867
• Molecular Formular: C22H30N4O2
• Molecular Mass: 382.4992
• Monoisotopic Mass: 382.23687622
• SMILES: n12nc(cc1CNCCC2)CCC(=O)N(Cc1ccccc1)CC1OCCC1
• Canonical SMILES: O=C(N(Cc1ccccc1)CC1CCCO1)CCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C22H30N4O2/c27-22(10-9-19-14-20-15-23-11-5-12-26(20)24-19)25(17-21-8-4-13-28-21)16-18-6-2-1-3-7-18/h1-3,6-7,14,21,23H,4-5,8-13,15-17H2
• InChIKey: USVXBKGCLYODHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3882408
• LogD (pH = 7.4): 0.23318525
• Log P: 1.5075952
• Molar Refractivity: 120.951 cm^3
• Polarizability: 42.552216 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.79
• LOG S: -2.66
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 7