1-(4-fluorophenyl)-3-[3-(3-methylbutyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]pyrrolidine

• ChemBase ID: 387889
• Molecular Formular: C21H29FN4
• Molecular Mass: 356.4801632
• Monoisotopic Mass: 356.23762517
• SMILES: c12c([nH]nc2CCC(C)C)CCN(C1)C1CN(c2ccc(cc2)F)CC1
• Canonical SMILES: CC(CCc1n[nH]c2c1CN(CC2)C1CCN(C1)c1ccc(cc1)F)C
• InChI: InChI=1S/C21H29FN4/c1-15(2)3-8-20-19-14-26(12-10-21(19)24-23-20)18-9-11-25(13-18)17-6-4-16(22)5-7-17/h4-7,15,18H,3,8-14H2,1-2H3,(H,23,24)
• InChIKey: UULGHTSXDVJGSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluorophenyl)-3-[3-(3-methylbutyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]pyrrolidine
• IUPAC Traditional name: 1-(4-fluorophenyl)-3-[3-(3-methylbutyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]pyrrolidine
• Synonyms: 5-[1-(4-fluorophenyl)-3-pyrrolidinyl]-3-(3-methylbutyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.773758
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8109124
• LogD (pH = 7.4): 3.5068007
• Log P: 3.9587457
• Molar Refractivity: 105.8552 cm^3
• Polarizability: 39.523487 Å^3
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.23
• LOG S: -4.4
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 5