N-(cyclohex-1-en-1-ylmethyl)-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide

• ChemBase ID: 503148
• Molecular Formular: C17H25N3O
• Molecular Mass: 287.3999
• Monoisotopic Mass: 287.19976244
• SMILES: n1[nH]c2c(c1CCC(=O)NCC1=CCCCC1)CCCC2
• Canonical SMILES: O=C(CCc1n[nH]c2c1CCCC2)NCC1=CCCCC1
• InChI: InChI=1S/C17H25N3O/c21-17(18-12-13-6-2-1-3-7-13)11-10-16-14-8-4-5-9-15(14)19-20-16/h6H,1-5,7-12H2,(H,18,21)(H,19,20)
• InChIKey: XWNNBZFSMGJSLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(cyclohex-1-en-1-ylmethyl)-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide
• IUPAC Traditional name: N-(cyclohex-1-en-1-ylmethyl)-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide
• Synonyms: N-(cyclohex-1-en-1-ylmethyl)-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.2845745
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.6532073
• LogD (pH = 7.4): 2.6533992
• Log P: 2.6534016
• Molar Refractivity: 85.9808 cm^3
• Polarizability: 32.266903 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.33
• LOG S: -4.14
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 5