N-{1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase ID: 334533
• Molecular Formular: C20H22FN5O
• Molecular Mass: 367.4199832
• Monoisotopic Mass: 367.18083857
• SMILES: c1(n[nH]c2c1CCCC2)C(=O)NC(c1c(n(nc1)c1cc(F)ccc1)C)C
• Canonical SMILES: Fc1cccc(c1)n1ncc(c1C)C(NC(=O)c1n[nH]c2c1CCCC2)C
• InChI: InChI=1S/C20H22FN5O/c1-12(23-20(27)19-16-8-3-4-9-18(16)24-25-19)17-11-22-26(13(17)2)15-7-5-6-14(21)10-15/h5-7,10-12H,3-4,8-9H2,1-2H3,(H,23,27)(H,24,25)
• InChIKey: GZTFPMUCVUPJSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC Traditional name: N-{1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• Synonyms: N-{1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.024644
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.5229762
• LogD (pH = 7.4): 3.523072
• Log P: 3.5230744
• Molar Refractivity: 103.6214 cm^3
• Polarizability: 38.244026 Å^3
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.96
• LOG S: -4.41
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 4