(1R,2R,4R)-N-[4-methyl-1-(pentan-3-yl)-1H-pyrazol-5-yl]bicyclo[2.2.1]hept-5-ene-2-carboxamide

• ChemBase ID: 831096
• Molecular Formular: C17H25N3O
• Molecular Mass: 287.3999
• Monoisotopic Mass: 287.19976244
• SMILES: c1(n(ncc1C)C(CC)CC)NC(=O)[C@H]1[C@H]2C=C[C@@H](C1)C2
• Canonical SMILES: CCC(n1ncc(c1NC(=O)[C@@H]1C[C@H]2C[C@@H]1C=C2)C)CC
• InChI: InChI=1S/C17H25N3O/c1-4-14(5-2)20-16(11(3)10-18-20)19-17(21)15-9-12-6-7-13(15)8-12/h6-7,10,12-15H,4-5,8-9H2,1-3H3,(H,19,21)/t12-,13+,15-/m1/s1
• InChIKey: GQODUNGCXWSQLE-VNHYZAJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,4R)-N-[4-methyl-1-(pentan-3-yl)-1H-pyrazol-5-yl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
• IUPAC Traditional name: (1R,2R,4R)-N-[4-methyl-2-(pentan-3-yl)pyrazol-3-yl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
• Synonyms: (1R*,2R*,4R*)-N-[1-(1-ethylpropyl)-4-methyl-1H-pyrazol-5-yl]bicyclo[2.2.1]hept-5-ene-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.014705
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4772184
• LogD (pH = 7.4): 3.4772797
• Log P: 3.4772806
• Molar Refractivity: 97.3471 cm^3
• Polarizability: 32.25826 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.5
• LOG S: -3.43
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 5