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

• ChemBase ID: 349036
• Molecular Formular: C19H27N5O2
• Molecular Mass: 357.44998
• Monoisotopic Mass: 357.21647513
• SMILES: c1(noc(c1)C)C1N(C(=O)CCc2nn3c(c2)CNCCC3)CCCC1
• Canonical SMILES: O=C(N1CCCCC1c1noc(c1)C)CCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C19H27N5O2/c1-14-11-17(22-26-14)18-5-2-3-9-23(18)19(25)7-6-15-12-16-13-20-8-4-10-24(16)21-15/h11-12,18,20H,2-10,13H2,1H3
• InChIKey: XMSLNVMQGBCIOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(5-methyl-1,2-oxazol-3-yl)piperidin-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-(5-methyl-1,2-oxazol-3-yl)piperidin-1-yl]-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propan-1-one
• Synonyms: 2-{3-[2-(5-methyl-3-isoxazolyl)-1-piperidinyl]-3-oxopropyl}-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.0989301
• LogD (pH = 7.4): -0.47750276
• Log P: 0.7969072
• Molar Refractivity: 110.6531 cm^3
• Polarizability: 37.78673 Å^3
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.32
• LOG S: -3.39
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 4