3-{5-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-N-(2-hydroxyethyl)propanamide

• ChemBase ID: 673561
• Molecular Formular: C17H26N6O3
• Molecular Mass: 362.42674
• Monoisotopic Mass: 362.20663872
• SMILES: c12n(nc(c1)CCC(=O)NCCO)CCCN(C2)Cc1nnc(o1)CC
• Canonical SMILES: OCCNC(=O)CCc1nn2c(c1)CN(CCC2)Cc1nnc(o1)CC
• InChI: InChI=1S/C17H26N6O3/c1-2-16-19-20-17(26-16)12-22-7-3-8-23-14(11-22)10-13(21-23)4-5-15(25)18-6-9-24/h10,24H,2-9,11-12H2,1H3,(H,18,25)
• InChIKey: RPVZVHXWGSNURV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.072436
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.0055442
• LogD (pH = 7.4): -1.5730779
• Log P: -1.5635172
• Molar Refractivity: 108.7068 cm^3
• Polarizability: 36.481213 Å^3
• Polar Surface Area: 109.31 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -1.27
• LOG S: -2.07
• Polar Surface Area: 109.31 Å^2
• Rotatable Bonds: 8