3-fluoro-N-(1-{1-[(2-methyl-1H-indol-3-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)benzamide

• ChemBase ID: 570520
• Molecular Formular: C25H26FN5O
• Molecular Mass: 431.5052432
• Monoisotopic Mass: 431.2121387
• SMILES: c1(n(ncc1)C1CCN(Cc2c([nH]c3c2cccc3)C)CC1)NC(=O)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)C(=O)Nc1ccnn1C1CCN(CC1)Cc1c(C)[nH]c2c1cccc2
• InChI: InChI=1S/C25H26FN5O/c1-17-22(21-7-2-3-8-23(21)28-17)16-30-13-10-20(11-14-30)31-24(9-12-27-31)29-25(32)18-5-4-6-19(26)15-18/h2-9,12,15,20,28H,10-11,13-14,16H2,1H3,(H,29,32)
• InChIKey: ZNHVJQSQICVPKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-N-(1-{1-[(2-methyl-1H-indol-3-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)benzamide
• IUPAC Traditional name: 3-fluoro-N-(2-{1-[(2-methyl-1H-indol-3-yl)methyl]piperidin-4-yl}pyrazol-3-yl)benzamide
• Synonyms: 3-fluoro-N-(1-{1-[(2-methyl-1H-indol-3-yl)methyl]-4-piperidinyl}-1H-pyrazol-5-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.070906
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.4584184
• LogD (pH = 7.4): 1.9037311
• Log P: 3.7745862
• Molar Refractivity: 136.2645 cm^3
• Polarizability: 47.717415 Å^3
• Polar Surface Area: 65.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.62
• LOG S: -6.32
• Polar Surface Area: 65.95 Å^2
• Rotatable Bonds: 5