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

• ChemBase ID: 443831
• Molecular Formular: C18H27N5O3
• Molecular Mass: 361.43868
• Monoisotopic Mass: 361.21138975
• SMILES: c1(c(onc1C)C)CN1Cc2n(nc(c2)CCC(=O)NCCO)CCC1
• Canonical SMILES: OCCNC(=O)CCc1cc2n(n1)CCCN(C2)Cc1c(C)noc1C
• InChI: InChI=1S/C18H27N5O3/c1-13-17(14(2)26-21-13)12-22-7-3-8-23-16(11-22)10-15(20-23)4-5-18(25)19-6-9-24/h10,24H,3-9,11-12H2,1-2H3,(H,19,25)
• InChIKey: PRBVMGOWVVQRAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5-[(dimethyl-1,2-oxazol-4-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-[(dimethyl-1,2-oxazol-4-yl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-N-(2-hydroxyethyl)propanamide
• Synonyms: 3-{5-[(3,5-dimethyl-4-isoxazolyl)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: 15.138789
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.363618
• LogD (pH = 7.4): -0.9268086
• Log P: -0.74624705
• Molar Refractivity: 110.5698 cm^3
• Polarizability: 37.24256 Å^3
• Polar Surface Area: 96.42 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -1.4
• LOG S: -1.95
• Polar Surface Area: 96.42 Å^2
• Rotatable Bonds: 7