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

• ChemBase ID: 353203
• Molecular Formular: C19H21N3O
• Molecular Mass: 307.38954
• Monoisotopic Mass: 307.16846231
• SMILES: n1(ncc(c1)CNC(=O)[C@H]1[C@H]2C=C[C@@H](C1)C2)Cc1ccccc1
• Canonical SMILES: O=C([C@@H]1C[C@H]2C[C@@H]1C=C2)NCc1cnn(c1)Cc1ccccc1
• InChI: InChI=1S/C19H21N3O/c23-19(18-9-15-6-7-17(18)8-15)20-10-16-11-21-22(13-16)12-14-4-2-1-3-5-14/h1-7,11,13,15,17-18H,8-10,12H2,(H,20,23)/t15-,17+,18-/m1/s1
• InChIKey: MBSSMXVVSVVNOY-BPQIPLTHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.4473505
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4874501
• LogD (pH = 7.4): 2.4875174
• Log P: 2.4875183
• Molar Refractivity: 102.504 cm^3
• Polarizability: 34.57201 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: 1.9
• LOG S: -3.06
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 5