2-methoxy-N-{[3-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl}-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase ID: 434639
• Molecular Formular: C18H18N4O2S
• Molecular Mass: 354.42612
• Monoisotopic Mass: 354.11504684
• SMILES: c1(c(nc2c(c1)CCC2)OC)C(=O)NCc1c(n[nH]c1)c1sccc1
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)NCc1c[nH]nc1c1cccs1
• InChI: InChI=1S/C18H18N4O2S/c1-24-18-13(8-11-4-2-5-14(11)21-18)17(23)19-9-12-10-20-22-16(12)15-6-3-7-25-15/h3,6-8,10H,2,4-5,9H2,1H3,(H,19,23)(H,20,22)
• InChIKey: DNFKUKFQQKUZBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-N-{[3-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl}-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC Traditional name: 2-methoxy-N-{[3-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl}-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• Synonyms: 2-methoxy-N-{[3-(2-thienyl)-1H-pyrazol-4-yl]methyl}-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.183439
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.9865901
• LogD (pH = 7.4): 2.9871504
• Log P: 2.9871583
• Molar Refractivity: 97.0644 cm^3
• Polarizability: 37.291466 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.54
• LOG S: -4.81
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 5