({5-[(3-fluoropyridin-2-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)(methyl)[(5-methyl-1,2-oxazol-3-yl)methyl]amine

• ChemBase ID: 400618
• Molecular Formular: C20H25FN6O
• Molecular Mass: 384.4505032
• Monoisotopic Mass: 384.20738767
• SMILES: c12n(nc(c1)CN(Cc1noc(c1)C)C)CCCN(C2)Cc1ncccc1F
• Canonical SMILES: CN(Cc1noc(c1)C)Cc1nn2c(c1)CN(CCC2)Cc1ncccc1F
• InChI: InChI=1S/C20H25FN6O/c1-15-9-17(24-28-15)12-25(2)11-16-10-18-13-26(7-4-8-27(18)23-16)14-20-19(21)5-3-6-22-20/h3,5-6,9-10H,4,7-8,11-14H2,1-2H3
• InChIKey: OQZFZJXXNDIFOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ({5-[(3-fluoropyridin-2-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)(methyl)[(5-methyl-1,2-oxazol-3-yl)methyl]amine
• IUPAC Traditional name: ({5-[(3-fluoropyridin-2-yl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)(methyl)[(5-methyl-1,2-oxazol-3-yl)methyl]amine
• Synonyms: ({5-[(3-fluoro-2-pyridinyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)methyl[(5-methyl-3-isoxazolyl)methyl]amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.27716264
• LogD (pH = 7.4): 1.1632643
• Log P: 1.2748334
• Molar Refractivity: 117.1305 cm^3
• Polarizability: 39.8199 Å^3
• Polar Surface Area: 63.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.04
• LOG S: -2.34
• Polar Surface Area: 63.22 Å^2
• Rotatable Bonds: 6