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

• ChemBase ID: 777494
• Molecular Formular: C19H29N5O
• Molecular Mass: 343.46646
• Monoisotopic Mass: 343.23721057
• SMILES: n12c(cc(n1)CN1CC(O)CCC1)CN(CC2)CCCn1cccc1
• Canonical SMILES: OC1CCCN(C1)Cc1nn2c(c1)CN(CC2)CCCn1cccc1
• InChI: InChI=1S/C19H29N5O/c25-19-5-3-8-23(16-19)14-17-13-18-15-22(11-12-24(18)20-17)10-4-9-21-6-1-2-7-21/h1-2,6-7,13,19,25H,3-5,8-12,14-16H2
• InChIKey: DXYPARZKTSDVSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.88576
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.6457856
• LogD (pH = 7.4): 0.407752
• Log P: 1.0545508
• Molar Refractivity: 111.5465 cm^3
• Polarizability: 38.584602 Å^3
• Polar Surface Area: 49.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.31
• LOG S: -0.96
• Polar Surface Area: 49.46 Å^2
• Rotatable Bonds: 6