2-chloro-N-[1-(1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]benzamide

• ChemBase ID: 742371
• Molecular Formular: C25H31ClN4O
• Molecular Mass: 438.99284
• Monoisotopic Mass: 438.21863931
• SMILES: c1(n(ncc1)C1CCN(CC2=CC[C@@H]3C([C@H]2C3)(C)C)CC1)NC(=O)c1c(Cl)cccc1
• Canonical SMILES: O=C(c1ccccc1Cl)Nc1ccnn1C1CCN(CC1)CC1=CC[C@H]2C[C@@H]1C2(C)C
• InChI: InChI=1S/C25H31ClN4O/c1-25(2)18-8-7-17(21(25)15-18)16-29-13-10-19(11-14-29)30-23(9-12-27-30)28-24(31)20-5-3-4-6-22(20)26/h3-7,9,12,18-19,21H,8,10-11,13-16H2,1-2H3,(H,28,31)/t18-,21-/m0/s1
• InChIKey: SRUSXIZLTQITHH-RXVVDRJESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[1-(1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]benzamide
• IUPAC Traditional name: 2-chloro-N-[2-(1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}piperidin-4-yl)pyrazol-3-yl]benzamide
• Synonyms: 2-chloro-N-[1-(1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-4-piperidinyl)-1H-pyrazol-5-yl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.2099905
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.93352944
• LogD (pH = 7.4): 2.3736389
• Log P: 4.2525997
• Molar Refractivity: 138.2398 cm^3
• Polarizability: 48.26885 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.3
• LOG S: -6.48
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5