5-(1-cyclobutylpyrrolidin-2-yl)-N-{2-methyl-2H,4H,5H,6H-cyclopenta[c]pyrazol-3-yl}thiophene-2-carboxamide

• ChemBase ID: 771909
• Molecular Formular: C20H26N4OS
• Molecular Mass: 370.51164
• Monoisotopic Mass: 370.18273247
• SMILES: c1(c2c(nn1C)CCC2)NC(=O)c1sc(C2N(C3CCC3)CCC2)cc1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCN1C1CCC1)Nc1n(C)nc2c1CCC2
• InChI: InChI=1S/C20H26N4OS/c1-23-19(14-7-3-8-15(14)22-23)21-20(25)18-11-10-17(26-18)16-9-4-12-24(16)13-5-2-6-13/h10-11,13,16H,2-9,12H2,1H3,(H,21,25)
• InChIKey: QEKYVHCYWIKCTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1-cyclobutylpyrrolidin-2-yl)-N-{2-methyl-2H,4H,5H,6H-cyclopenta[c]pyrazol-3-yl}thiophene-2-carboxamide
• IUPAC Traditional name: 5-(1-cyclobutylpyrrolidin-2-yl)-N-{2-methyl-4H,5H,6H-cyclopenta[c]pyrazol-3-yl}thiophene-2-carboxamide
• Synonyms: 5-(1-cyclobutyl-2-pyrrolidinyl)-N-(2-methyl-2,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-yl)-2-thiophenecarboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 1
• Log P: 3.18
• LOG S: -4.62
• Polar Surface Area: 50.16 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 12.307266
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.963784
• LogD (pH = 7.4): 2.7180662
• Log P: 3.8262985
• Molar Refractivity: 116.4457 cm^3
• Polarizability: 39.625046 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 4