1-[2-(hydroxymethyl)-2,5-dihydro-1H-pyrrol-1-yl]-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propan-1-one

• ChemBase ID: 378896
• Molecular Formular: C15H22N4O2
• Molecular Mass: 290.36078
• Monoisotopic Mass: 290.17427596
• SMILES: n12nc(cc1CNCCC2)CCC(=O)N1C(C=CC1)CO
• Canonical SMILES: OCC1C=CCN1C(=O)CCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C15H22N4O2/c20-11-13-3-1-7-18(13)15(21)5-4-12-9-14-10-16-6-2-8-19(14)17-12/h1,3,9,13,16,20H,2,4-8,10-11H2
• InChIKey: ZWEDBGLQNWZAFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(hydroxymethyl)-2,5-dihydro-1H-pyrrol-1-yl]-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propan-1-one
• IUPAC Traditional name: 1-[2-(hydroxymethyl)-2,5-dihydropyrrol-1-yl]-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propan-1-one
• Synonyms: {1-[3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanoyl]-2,5-dihydro-1H-pyrrol-2-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.052795
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.8059473
• LogD (pH = 7.4): -2.1845212
• Log P: -0.9101111
• Molar Refractivity: 92.3958 cm^3
• Polarizability: 30.819952 Å^3
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.29
• LOG S: -1.53
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 4