N-{[4-(cyclohex-3-en-1-ylmethoxy)phenyl]methyl}-4-(1H-pyrazol-1-yl)-N-(pyridin-4-ylmethyl)benzamide

• ChemBase ID: 337022
• Molecular Formular: C30H30N4O2
• Molecular Mass: 478.5848
• Monoisotopic Mass: 478.23687622
• SMILES: N(C(=O)c1ccc(n2nccc2)cc1)(Cc1ccc(OCC2CC=CCC2)cc1)Cc1ccncc1
• Canonical SMILES: O=C(c1ccc(cc1)n1cccn1)N(Cc1ccncc1)Cc1ccc(cc1)OCC1CCC=CC1
• InChI: InChI=1S/C30H30N4O2/c35-30(27-9-11-28(12-10-27)34-20-4-17-32-34)33(22-25-15-18-31-19-16-25)21-24-7-13-29(14-8-24)36-23-26-5-2-1-3-6-26/h1-2,4,7-20,26H,3,5-6,21-23H2
• InChIKey: BFXCXYJLLTUMRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(cyclohex-3-en-1-ylmethoxy)phenyl]methyl}-4-(1H-pyrazol-1-yl)-N-(pyridin-4-ylmethyl)benzamide
• IUPAC Traditional name: N-{[4-(cyclohex-3-en-1-ylmethoxy)phenyl]methyl}-4-(pyrazol-1-yl)-N-(pyridin-4-ylmethyl)benzamide
• Synonyms: N-[4-(3-cyclohexen-1-ylmethoxy)benzyl]-4-(1H-pyrazol-1-yl)-N-(4-pyridinylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.0733666
• LogD (pH = 7.4): 5.181401
• Log P: 5.183021
• Molar Refractivity: 143.6846 cm^3
• Polarizability: 54.824623 Å^3
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 5.05
• LOG S: -7.34
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 9