4-chloro-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-1H-pyrrole-2-carboxamide

• ChemBase ID: 792539
• Molecular Formular: C12H14ClN5O
• Molecular Mass: 279.72546
• Monoisotopic Mass: 279.08868777
• SMILES: n12nc(cc1CNCC2)CNC(=O)c1cc(c[nH]1)Cl
• Canonical SMILES: Clc1c[nH]c(c1)C(=O)NCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C12H14ClN5O/c13-8-3-11(15-5-8)12(19)16-6-9-4-10-7-14-1-2-18(10)17-9/h3-5,14-15H,1-2,6-7H2,(H,16,19)
• InChIKey: GPUGEPBPBDDYKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-1H-pyrrole-2-carboxamide
• IUPAC Traditional name: 4-chloro-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-1H-pyrrole-2-carboxamide
• Synonyms: 4-chloro-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-1H-pyrrole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.157479
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.9028015
• LogD (pH = 7.4): -0.23448554
• Log P: 0.19212216
• Molar Refractivity: 83.6245 cm^3
• Polarizability: 27.299297 Å^3
• Polar Surface Area: 74.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.32
• LOG S: -2.82
• Polar Surface Area: 74.74 Å^2
• Rotatable Bonds: 3