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

• ChemBase ID: 338853
• Molecular Formular: C19H23N5O2
• Molecular Mass: 353.41822
• Monoisotopic Mass: 353.185175
• SMILES: C1(=O)N(Cc2c1cccc2)CCC(=O)NCc1nn2c(c1)CNCCC2
• Canonical SMILES: O=C(CCN1Cc2c(C1=O)cccc2)NCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C19H23N5O2/c25-18(6-9-23-13-14-4-1-2-5-17(14)19(23)26)21-11-15-10-16-12-20-7-3-8-24(16)22-15/h1-2,4-5,10,20H,3,6-9,11-13H2,(H,21,25)
• InChIKey: FRIDEUAJECSFCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.890675
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.1307843
• LogD (pH = 7.4): -1.5022902
• Log P: -0.24521515
• Molar Refractivity: 110.003 cm^3
• Polarizability: 37.33694 Å^3
• Polar Surface Area: 79.26 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: -1.45
• LOG S: -1.85
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 5