3-{3-cyclobutyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-1-phenylpyrrolidine

• ChemBase ID: 724872
• Molecular Formular: C20H26N4
• Molecular Mass: 322.44724
• Monoisotopic Mass: 322.21574685
• SMILES: c12c(n[nH]c1CCN(C2)C1CN(CC1)c1ccccc1)C1CCC1
• Canonical SMILES: C1CC(C1)c1n[nH]c2c1CN(CC2)C1CCN(C1)c1ccccc1
• InChI: InChI=1S/C20H26N4/c1-2-7-16(8-3-1)23-11-9-17(13-23)24-12-10-19-18(14-24)20(22-21-19)15-5-4-6-15/h1-3,7-8,15,17H,4-6,9-14H2,(H,21,22)
• InChIKey: YAGXNOSBQGZUAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{3-cyclobutyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-1-phenylpyrrolidine
• IUPAC Traditional name: 3-{3-cyclobutyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-1-phenylpyrrolidine
• Synonyms: 3-cyclobutyl-5-(1-phenylpyrrolidin-3-yl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.696433
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0392604
• LogD (pH = 7.4): 2.7278073
• Log P: 3.1637163
• Molar Refractivity: 99.2615 cm^3
• Polarizability: 37.316048 Å^3
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.93
• LOG S: -3.05
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 3