N-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-5-methyl-1-propyl-1H-pyrazole-4-carboxamide

• ChemBase ID: 485449
• Molecular Formular: C17H25N3O
• Molecular Mass: 287.3999
• Monoisotopic Mass: 287.19976244
• SMILES: c1(c(n(nc1)CCC)C)C(=O)NCC[C@H]1[C@H]2C=C[C@H](C2)C1
• Canonical SMILES: Cc1c(cnn1CCC)C(=O)NCC[C@@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C17H25N3O/c1-3-8-20-12(2)16(11-19-20)17(21)18-7-6-15-10-13-4-5-14(15)9-13/h4-5,11,13-15H,3,6-10H2,1-2H3,(H,18,21)/t13-,14+,15-/m1/s1
• InChIKey: LDYSXLXHDPSHQU-QLFBSQMISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-5-methyl-1-propyl-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: N-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-5-methyl-1-propylpyrazole-4-carboxamide
• Synonyms: N-{2-[(1S*,2S*,4S*)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-5-methyl-1-propyl-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.770986
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3389895
• LogD (pH = 7.4): 2.3390334
• Log P: 2.339034
• Molar Refractivity: 97.5924 cm^3
• Polarizability: 32.0555 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.28
• LOG S: -4.1
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 6