2-(4-chloro-1H-pyrazol-1-yl)-1-[2-(pyrrolidine-1-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]ethan-1-one

• ChemBase ID: 700172
• Molecular Formular: C16H19ClN6O2
• Molecular Mass: 362.81406
• Monoisotopic Mass: 362.12580156
• SMILES: c1(nn2c(c1)CN(C(=O)Cn1ncc(c1)Cl)CC2)C(=O)N1CCCC1
• Canonical SMILES: Clc1cnn(c1)CC(=O)N1CCn2c(C1)cc(n2)C(=O)N1CCCC1
• InChI: InChI=1S/C16H19ClN6O2/c17-12-8-18-22(9-12)11-15(24)21-5-6-23-13(10-21)7-14(19-23)16(25)20-3-1-2-4-20/h7-9H,1-6,10-11H2
• InChIKey: QNDZWUQZGWNKHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chloro-1H-pyrazol-1-yl)-1-[2-(pyrrolidine-1-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]ethan-1-one
• IUPAC Traditional name: 2-(4-chloropyrazol-1-yl)-1-[2-(pyrrolidine-1-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone
• Synonyms: 5-[(4-chloro-1H-pyrazol-1-yl)acetyl]-2-(pyrrolidin-1-ylcarbonyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.11397976
• LogD (pH = 7.4): 0.11399278
• Log P: 0.11399295
• Molar Refractivity: 114.9317 cm^3
• Polarizability: 34.734364 Å^3
• Polar Surface Area: 76.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.17
• LOG S: -3.3
• Polar Surface Area: 76.26 Å^2
• Rotatable Bonds: 3