1-{5-benzyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl}pyrrolidin-3-amine

• ChemBase ID: 451957
• Molecular Formular: C18H23N5O
• Molecular Mass: 325.40812
• Monoisotopic Mass: 325.19026038
• SMILES: c1(nn2c(c1)CN(CC2)Cc1ccccc1)C(=O)N1CC(CC1)N
• Canonical SMILES: NC1CCN(C1)C(=O)c1nn2c(c1)CN(CC2)Cc1ccccc1
• InChI: InChI=1S/C18H23N5O/c19-15-6-7-22(12-15)18(24)17-10-16-13-21(8-9-23(16)20-17)11-14-4-2-1-3-5-14/h1-5,10,15H,6-9,11-13,19H2
• InChIKey: XKCJIBBQSMCJPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5-benzyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl}pyrrolidin-3-amine
• IUPAC Traditional name: 1-{5-benzyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl}pyrrolidin-3-amine
• Synonyms: 1-[(5-benzyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)carbonyl]pyrrolidin-3-amine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 1
• Log P: -1.55
• LOG S: -1.56
• Polar Surface Area: 67.39 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4

JChem

• LogD (pH = 5.5): -2.8882582
• LogD (pH = 7.4): -1.3082688
• Log P: 0.65051275
• Molar Refractivity: 105.0414 cm^3
• Polarizability: 35.81404 Å^3
• Polar Surface Area: 67.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 1