3-[5-(1,3-benzoxazol-2-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]-1-(pyrrolidin-1-yl)propan-1-one

• ChemBase ID: 788924
• Molecular Formular: C20H23N5O2
• Molecular Mass: 365.42892
• Monoisotopic Mass: 365.185175
• SMILES: c1(nc2c(o1)cccc2)N1Cc2n(nc(c2)CCC(=O)N2CCCC2)CC1
• Canonical SMILES: O=C(N1CCCC1)CCc1nn2c(c1)CN(CC2)c1nc2c(o1)cccc2
• InChI: InChI=1S/C20H23N5O2/c26-19(23-9-3-4-10-23)8-7-15-13-16-14-24(11-12-25(16)22-15)20-21-17-5-1-2-6-18(17)27-20/h1-2,5-6,13H,3-4,7-12,14H2
• InChIKey: UQEXCSGSLVROOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(1,3-benzoxazol-2-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC Traditional name: 3-[5-(1,3-benzoxazol-2-yl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]-1-(pyrrolidin-1-yl)propan-1-one
• Synonyms: 5-(1,3-benzoxazol-2-yl)-2-[3-oxo-3-(1-pyrrolidinyl)propyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0153575
• LogD (pH = 7.4): 2.0154078
• Log P: 2.0154085
• Molar Refractivity: 112.6909 cm^3
• Polarizability: 39.443237 Å^3
• Polar Surface Area: 67.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.81
• LOG S: -3.41
• Polar Surface Area: 67.4 Å^2
• Rotatable Bonds: 4