N-[1-({5-[3-(1H-pyrrol-1-yl)propyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)pyrrolidin-3-yl]acetamide

• ChemBase ID: 445937
• Molecular Formular: C20H30N6O
• Molecular Mass: 370.4918
• Monoisotopic Mass: 370.24810961
• SMILES: n12c(cc(n1)CN1CC(NC(=O)C)CC1)CN(CC2)CCCn1cccc1
• Canonical SMILES: CC(=O)NC1CCN(C1)Cc1nn2c(c1)CN(CC2)CCCn1cccc1
• InChI: InChI=1S/C20H30N6O/c1-17(27)21-18-5-10-25(14-18)15-19-13-20-16-24(11-12-26(20)22-19)9-4-8-23-6-2-3-7-23/h2-3,6-7,13,18H,4-5,8-12,14-16H2,1H3,(H,21,27)
• InChIKey: ROQWVALIGZWEMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-({5-[3-(1H-pyrrol-1-yl)propyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)pyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[1-({5-[3-(pyrrol-1-yl)propyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)pyrrolidin-3-yl]acetamide
• Synonyms: N-[1-({5-[3-(1H-pyrrol-1-yl)propyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl}methyl)-3-pyrrolidinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.407492
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.0485878
• LogD (pH = 7.4): -0.31511298
• Log P: 0.24915293
• Molar Refractivity: 118.0032 cm^3
• Polarizability: 41.01609 Å^3
• Polar Surface Area: 58.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.41
• LOG S: -2.86
• Polar Surface Area: 58.33 Å^2
• Rotatable Bonds: 7