2-chloro-4-[2-(pyrrolidine-1-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carbonyl]pyridine

• ChemBase ID: 793973
• Molecular Formular: C17H18ClN5O2
• Molecular Mass: 359.81012
• Monoisotopic Mass: 359.11490252
• SMILES: c1(nn2c(c1)CN(C(=O)c1cc(ncc1)Cl)CC2)C(=O)N1CCCC1
• Canonical SMILES: Clc1nccc(c1)C(=O)N1CCn2c(C1)cc(n2)C(=O)N1CCCC1
• InChI: InChI=1S/C17H18ClN5O2/c18-15-9-12(3-4-19-15)16(24)22-7-8-23-13(11-22)10-14(20-23)17(25)21-5-1-2-6-21/h3-4,9-10H,1-2,5-8,11H2
• InChIKey: MUZCIDJUHUASIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-[2-(pyrrolidine-1-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carbonyl]pyridine
• IUPAC Traditional name: 2-chloro-4-[2-(pyrrolidine-1-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carbonyl]pyridine
• Synonyms: 5-(2-chloroisonicotinoyl)-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): 0.8682359
• LogD (pH = 7.4): 0.8682372
• Log P: 0.86823726
• Molar Refractivity: 106.1043 cm^3
• Polarizability: 34.96798 Å^3
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.39
• LOG S: -2.16
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 2