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

• ChemBase ID: 412703
• Molecular Formular: C19H23N7O
• Molecular Mass: 365.43222
• Monoisotopic Mass: 365.19640839
• SMILES: n1(nc2c(n1)cccc2)CC(=O)N1Cc2n(nc(c2)CN2CCCC2)CC1
• Canonical SMILES: O=C(N1CCn2c(C1)cc(n2)CN1CCCC1)Cn1nc2c(n1)cccc2
• InChI: InChI=1S/C19H23N7O/c27-19(14-26-21-17-5-1-2-6-18(17)22-26)24-9-10-25-16(13-24)11-15(20-25)12-23-7-3-4-8-23/h1-2,5-6,11H,3-4,7-10,12-14H2
• InChIKey: MWACHVWKRZEGDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,2,3-benzotriazol-2-yl)-1-[2-(pyrrolidin-1-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]ethan-1-one
• IUPAC Traditional name: 2-(1,2,3-benzotriazol-2-yl)-1-[2-(pyrrolidin-1-ylmethyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone
• Synonyms: 2-{2-oxo-2-[2-(1-pyrrolidinylmethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl]ethyl}-2H-1,2,3-benzotriazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.0978417
• LogD (pH = 7.4): 0.5561103
• Log P: 0.93445146
• Molar Refractivity: 124.2824 cm^3
• Polarizability: 39.85318 Å^3
• Polar Surface Area: 72.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.06
• LOG S: -2.77
• Polar Surface Area: 72.08 Å^2
• Rotatable Bonds: 4