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

• ChemBase ID: 463306
• Molecular Formular: C17H24N6O2
• Molecular Mass: 344.41146
• Monoisotopic Mass: 344.19607404
• SMILES: c1(C2N(C(=O)CCc3nn4c(c3)CNCCC4)CCC2)nonc1C
• Canonical SMILES: O=C(N1CCCC1c1nonc1C)CCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C17H24N6O2/c1-12-17(21-25-20-12)15-4-2-8-22(15)16(24)6-5-13-10-14-11-18-7-3-9-23(14)19-13/h10,15,18H,2-9,11H2,1H3
• InChIKey: XWAHIHPPLKTVME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidin-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-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidin-1-yl]-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propan-1-one
• Synonyms: 2-{3-[2-(4-methyl-1,2,5-oxadiazol-3-yl)-1-pyrrolidinyl]-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): -3.3873887
• LogD (pH = 7.4): -1.7659627
• Log P: -0.49155274
• Molar Refractivity: 104.4225 cm^3
• Polarizability: 35.109768 Å^3
• Polar Surface Area: 89.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.58
• LOG S: -2.53
• Polar Surface Area: 89.08 Å^2
• Rotatable Bonds: 4