N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide

• ChemBase ID: 756997
• Molecular Formular: C16H16N4OS
• Molecular Mass: 312.38944
• Monoisotopic Mass: 312.10448215
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N(Cc1nc2c(s1)cccc2)C
• Canonical SMILES: CN(C(=O)c1n[nH]c2c1CCC2)Cc1nc2c(s1)cccc2
• InChI: InChI=1S/C16H16N4OS/c1-20(9-14-17-12-6-2-3-8-13(12)22-14)16(21)15-10-5-4-7-11(10)18-19-15/h2-3,6,8H,4-5,7,9H2,1H3,(H,18,19)
• InChIKey: HHOHAJSGPOJVIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• IUPAC Traditional name: N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• Synonyms: N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.931237
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6708627
• LogD (pH = 7.4): 2.6709166
• Log P: 2.6709173
• Molar Refractivity: 86.1682 cm^3
• Polarizability: 33.190514 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.78
• LOG S: -2.99
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3