N-cyclopentyl-1,3-dimethyl-N-({3-[2-(thiophen-2-yl)ethoxy]phenyl}methyl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 399963
• Molecular Formular: C24H29N3O2S
• Molecular Mass: 423.57096
• Monoisotopic Mass: 423.19804818
• SMILES: c1(C(=O)N(Cc2cc(OCCc3sccc3)ccc2)C2CCCC2)n(nc(c1)C)C
• Canonical SMILES: Cc1nn(c(c1)C(=O)N(C1CCCC1)Cc1cccc(c1)OCCc1cccs1)C
• InChI: InChI=1S/C24H29N3O2S/c1-18-15-23(26(2)25-18)24(28)27(20-8-3-4-9-20)17-19-7-5-10-21(16-19)29-13-12-22-11-6-14-30-22/h5-7,10-11,14-16,20H,3-4,8-9,12-13,17H2,1-2H3
• InChIKey: IBPRKZZURGFUIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopentyl-1,3-dimethyl-N-({3-[2-(thiophen-2-yl)ethoxy]phenyl}methyl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-cyclopentyl-2,5-dimethyl-N-({3-[2-(thiophen-2-yl)ethoxy]phenyl}methyl)pyrazole-3-carboxamide
• Synonyms: N-cyclopentyl-1,3-dimethyl-N-{3-[2-(2-thienyl)ethoxy]benzyl}-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.5978703
• LogD (pH = 7.4): 4.5979877
• Log P: 4.597989
• Molar Refractivity: 132.1591 cm^3
• Polarizability: 45.935 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 5.0
• LOG S: -7.0
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 8