N-(2-{2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}ethyl)-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide

• ChemBase ID: 783328
• Molecular Formular: C14H18N4OS2
• Molecular Mass: 322.44892
• Monoisotopic Mass: 322.09220322
• SMILES: c1(n[nH]c2c1CCC2)C(=O)NCCc1nc(sc1)CSC
• Canonical SMILES: CSCc1scc(n1)CCNC(=O)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C14H18N4OS2/c1-20-8-12-16-9(7-21-12)5-6-15-14(19)13-10-3-2-4-11(10)17-18-13/h7H,2-6,8H2,1H3,(H,15,19)(H,17,18)
• InChIKey: URACKVPSMZINNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}ethyl)-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• IUPAC Traditional name: N-(2-{2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}ethyl)-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• Synonyms: N-(2-{2-[(methylthio)methyl]-1,3-thiazol-4-yl}ethyl)-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.047401
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.947662
• LogD (pH = 7.4): 1.9477633
• Log P: 1.9477656
• Molar Refractivity: 87.1803 cm^3
• Polarizability: 32.463852 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.09
• LOG S: -2.48
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 6