N-cyclopentyl-N-({4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl}methyl)-4-(1H-pyrazol-1-yl)benzamide

• ChemBase ID: 403773
• Molecular Formular: C28H30N4O2S
• Molecular Mass: 486.6284
• Monoisotopic Mass: 486.20894722
• SMILES: C(=O)(N(Cc1ccc(cc1)OCCc1c(ncs1)C)C1CCCC1)c1ccc(n2nccc2)cc1
• Canonical SMILES: O=C(N(C1CCCC1)Cc1ccc(cc1)OCCc1scnc1C)c1ccc(cc1)n1cccn1
• InChI: InChI=1S/C28H30N4O2S/c1-21-27(35-20-29-21)15-18-34-26-13-7-22(8-14-26)19-31(24-5-2-3-6-24)28(33)23-9-11-25(12-10-23)32-17-4-16-30-32/h4,7-14,16-17,20,24H,2-3,5-6,15,18-19H2,1H3
• InChIKey: NADCBLBLKDRQGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopentyl-N-({4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl}methyl)-4-(1H-pyrazol-1-yl)benzamide
• IUPAC Traditional name: N-cyclopentyl-N-({4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl}methyl)-4-(pyrazol-1-yl)benzamide
• Synonyms: N-cyclopentyl-N-{4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzyl}-4-(1H-pyrazol-1-yl)benzamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.2129846
• LogD (pH = 7.4): 5.2142806
• Log P: 5.2142973
• Molar Refractivity: 139.8425 cm^3
• Polarizability: 53.55153 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: 5.6
• LOG S: -7.35
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 9