N-{1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]-1H-pyrazol-5-yl}-3-fluorobenzamide

• ChemBase ID: 499063
• Molecular Formular: C24H25FN4O
• Molecular Mass: 404.4799032
• Monoisotopic Mass: 404.20123966
• SMILES: c1(n(ncc1)C1CCN(C2Cc3c(C2)cccc3)CC1)NC(=O)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)C(=O)Nc1ccnn1C1CCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C24H25FN4O/c25-20-7-3-6-19(14-20)24(30)27-23-8-11-26-29(23)21-9-12-28(13-10-21)22-15-17-4-1-2-5-18(17)16-22/h1-8,11,14,21-22H,9-10,12-13,15-16H2,(H,27,30)
• InChIKey: QCHMWINITRHZIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]-1H-pyrazol-5-yl}-3-fluorobenzamide
• IUPAC Traditional name: N-{2-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]pyrazol-3-yl}-3-fluorobenzamide
• Synonyms: N-{1-[1-(2,3-dihydro-1H-inden-2-yl)-4-piperidinyl]-1H-pyrazol-5-yl}-3-fluorobenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.071241
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.54857725
• LogD (pH = 7.4): 1.9941795
• Log P: 3.8645797
• Molar Refractivity: 127.7631 cm^3
• Polarizability: 43.55647 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.12
• LOG S: -6.35
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 4