N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-1-benzothiophene-2-carboxamide

• ChemBase ID: 539183
• Molecular Formular: C16H15N3OS
• Molecular Mass: 297.3748
• Monoisotopic Mass: 297.09358312
• SMILES: c1(sc2c(c1)cccc2)C(=O)NCc1n[nH]c2c1CCC2
• Canonical SMILES: O=C(c1cc2c(s1)cccc2)NCc1n[nH]c2c1CCC2
• InChI: InChI=1S/C16H15N3OS/c20-16(15-8-10-4-1-2-7-14(10)21-15)17-9-13-11-5-3-6-12(11)18-19-13/h1-2,4,7-8H,3,5-6,9H2,(H,17,20)(H,18,19)
• InChIKey: PMMOOBSHSNPQKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-1-benzothiophene-2-carboxamide
• IUPAC Traditional name: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-1-benzothiophene-2-carboxamide
• Synonyms: N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)-1-benzothiophene-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.196662
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.937822
• LogD (pH = 7.4): 2.9379332
• Log P: 2.9379346
• Molar Refractivity: 83.8478 cm^3
• Polarizability: 32.220592 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 4.25
• LOG S: -5.0
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 3