5-(1-cyclopentylpyrrolidin-2-yl)-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}thiophene-2-carboxamide

• ChemBase ID: 560542
• Molecular Formular: C20H28N4O2S
• Molecular Mass: 388.52692
• Monoisotopic Mass: 388.19329716
• SMILES: c1(sc(C(=O)NCc2n[nH]c(c2)COC)cc1)C1N(C2CCCC2)CCC1
• Canonical SMILES: COCc1[nH]nc(c1)CNC(=O)c1ccc(s1)C1CCCN1C1CCCC1
• InChI: InChI=1S/C20H28N4O2S/c1-26-13-15-11-14(22-23-15)12-21-20(25)19-9-8-18(27-19)17-7-4-10-24(17)16-5-2-3-6-16/h8-9,11,16-17H,2-7,10,12-13H2,1H3,(H,21,25)(H,22,23)
• InChIKey: IRAYLDOPWRCVEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1-cyclopentylpyrrolidin-2-yl)-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}thiophene-2-carboxamide
• IUPAC Traditional name: 5-(1-cyclopentylpyrrolidin-2-yl)-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}thiophene-2-carboxamide
• Synonyms: 5-(1-cyclopentyl-2-pyrrolidinyl)-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.775192
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.45864835
• LogD (pH = 7.4): 1.1171384
• Log P: 2.760453
• Molar Refractivity: 108.0966 cm^3
• Polarizability: 41.102276 Å^3
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.38
• LOG S: -4.07
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 7