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

• ChemBase ID: 314400
• Molecular Formular: C19H28N6O2
• Molecular Mass: 372.46462
• Monoisotopic Mass: 372.22737417
• SMILES: n12nc(cc1CNCCC2)CCC(=O)N1CCC(Cc2nc(on2)C)CC1
• Canonical SMILES: O=C(N1CCC(CC1)Cc1noc(n1)C)CCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C19H28N6O2/c1-14-21-18(23-27-14)11-15-5-9-24(10-6-15)19(26)4-3-16-12-17-13-20-7-2-8-25(17)22-16/h12,15,20H,2-11,13H2,1H3
• InChIKey: LBCHRTBALFIVFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.7081892
• LogD (pH = 7.4): -1.0352082
• Log P: 0.24032782
• Molar Refractivity: 114.1362 cm^3
• Polarizability: 38.69721 Å^3
• Polar Surface Area: 89.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.25
• LOG S: -3.01
• Polar Surface Area: 89.08 Å^2
• Rotatable Bonds: 5