N-cyclopentyl-3-(3-methyl-1H-pyrazol-1-yl)-N-({3-[2-(thiophen-2-yl)ethoxy]phenyl}methyl)propanamide

• ChemBase ID: 567315
• Molecular Formular: C25H31N3O2S
• Molecular Mass: 437.59754
• Monoisotopic Mass: 437.21369825
• SMILES: n1n(ccc1C)CCC(=O)N(Cc1cc(OCCc2sccc2)ccc1)C1CCCC1
• Canonical SMILES: O=C(N(C1CCCC1)Cc1cccc(c1)OCCc1cccs1)CCn1ccc(n1)C
• InChI: InChI=1S/C25H31N3O2S/c1-20-11-14-27(26-20)15-12-25(29)28(22-7-2-3-8-22)19-21-6-4-9-23(18-21)30-16-13-24-10-5-17-31-24/h4-6,9-11,14,17-18,22H,2-3,7-8,12-13,15-16,19H2,1H3
• InChIKey: BMRWDEWAEBXOQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopentyl-3-(3-methyl-1H-pyrazol-1-yl)-N-({3-[2-(thiophen-2-yl)ethoxy]phenyl}methyl)propanamide
• IUPAC Traditional name: N-cyclopentyl-3-(3-methylpyrazol-1-yl)-N-({3-[2-(thiophen-2-yl)ethoxy]phenyl}methyl)propanamide
• Synonyms: N-cyclopentyl-3-(3-methyl-1H-pyrazol-1-yl)-N-{3-[2-(2-thienyl)ethoxy]benzyl}propanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.734326
• LogD (pH = 7.4): 4.7353873
• Log P: 4.735401
• Molar Refractivity: 135.8094 cm^3
• Polarizability: 48.064285 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 5.18
• LOG S: -7.37
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 10