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

• ChemBase ID: 865971
• Molecular Formular: C16H24N8O
• Molecular Mass: 344.41476
• Monoisotopic Mass: 344.20730743
• SMILES: c12n(nc(c1)CN1CCCC1)CCN(C2)C(=O)CCCn1nnnc1
• Canonical SMILES: O=C(N1CCn2c(C1)cc(n2)CN1CCCC1)CCCn1cnnn1
• InChI: InChI=1S/C16H24N8O/c25-16(4-3-7-23-13-17-19-20-23)22-8-9-24-15(12-22)10-14(18-24)11-21-5-1-2-6-21/h10,13H,1-9,11-12H2
• InChIKey: SPFDOIIZKCSEQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(pyrrolidin-1-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]-4-(1H-1,2,3,4-tetrazol-1-yl)butan-1-one
• IUPAC Traditional name: 1-[2-(pyrrolidin-1-ylmethyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]-4-(1,2,3,4-tetrazol-1-yl)butan-1-one
• Synonyms: 2-(1-pyrrolidinylmethyl)-5-[4-(1H-tetrazol-1-yl)butanoyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -2.7060406
• LogD (pH = 7.4): -1.0520881
• Log P: -0.67374605
• Molar Refractivity: 117.6752 cm^3
• Polarizability: 35.217228 Å^3
• Polar Surface Area: 84.97 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -1.05
• LOG S: -2.12
• Polar Surface Area: 84.97 Å^2
• Rotatable Bonds: 6