2-fluoro-N-(1-{[(oxolan-2-ylmethyl)(pyridin-2-ylmethyl)carbamoyl]methyl}-1H-pyrazol-4-yl)benzamide

• ChemBase ID: 403019
• Molecular Formular: C23H24FN5O3
• Molecular Mass: 437.4667632
• Monoisotopic Mass: 437.18631787
• SMILES: n1(ncc(c1)NC(=O)c1c(F)cccc1)CC(=O)N(Cc1ncccc1)CC1OCCC1
• Canonical SMILES: O=C(N(Cc1ccccn1)CC1CCCO1)Cn1ncc(c1)NC(=O)c1ccccc1F
• InChI: InChI=1S/C23H24FN5O3/c24-21-9-2-1-8-20(21)23(31)27-18-12-26-29(14-18)16-22(30)28(15-19-7-5-11-32-19)13-17-6-3-4-10-25-17/h1-4,6,8-10,12,14,19H,5,7,11,13,15-16H2,(H,27,31)
• InChIKey: VPOOHZPCKMMSQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-N-(1-{[(oxolan-2-ylmethyl)(pyridin-2-ylmethyl)carbamoyl]methyl}-1H-pyrazol-4-yl)benzamide
• IUPAC Traditional name: 2-fluoro-N-(1-{[(oxolan-2-ylmethyl)(pyridin-2-ylmethyl)carbamoyl]methyl}pyrazol-4-yl)benzamide
• Synonyms: 2-fluoro-N-(1-{2-oxo-2-[(2-pyridinylmethyl)(tetrahydro-2-furanylmethyl)amino]ethyl}-1H-pyrazol-4-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.05179
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7432464
• LogD (pH = 7.4): 1.7607185
• Log P: 1.7609471
• Molar Refractivity: 128.5997 cm^3
• Polarizability: 44.05867 Å^3
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.58
• LOG S: -4.88
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 8