N-cyclopentyl-2-({[5-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl}amino)propanamide

• ChemBase ID: 831693
• Molecular Formular: C16H22N4OS
• Molecular Mass: 318.43708
• Monoisotopic Mass: 318.15143234
• SMILES: c1(c(CNC(C(=O)NC2CCCC2)C)cn[nH]1)c1sccc1
• Canonical SMILES: O=C(C(NCc1cn[nH]c1c1cccs1)C)NC1CCCC1
• InChI: InChI=1S/C16H22N4OS/c1-11(16(21)19-13-5-2-3-6-13)17-9-12-10-18-20-15(12)14-7-4-8-22-14/h4,7-8,10-11,13,17H,2-3,5-6,9H2,1H3,(H,18,20)(H,19,21)
• InChIKey: NTQPHMZBVJDULQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopentyl-2-({[5-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl}amino)propanamide
• IUPAC Traditional name: N-cyclopentyl-2-({[3-(thiophen-2-yl)-2H-pyrazol-4-yl]methyl}amino)propanamide
• Synonyms: N-cyclopentyl-2-({[5-(2-thienyl)-1H-pyrazol-4-yl]methyl}amino)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.580596
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.4584652
• LogD (pH = 7.4): 1.2726775
• Log P: 1.8530065
• Molar Refractivity: 88.6076 cm^3
• Polarizability: 35.315105 Å^3
• Polar Surface Area: 69.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.21
• LOG S: -3.41
• Polar Surface Area: 69.81 Å^2
• Rotatable Bonds: 6