N-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide

• ChemBase ID: 438020
• Molecular Formular: C16H16ClN5O
• Molecular Mass: 329.78414
• Monoisotopic Mass: 329.10433784
• SMILES: c1(n[nH]c2c1CCC2)C(=O)NCc1nn(c2c1c(Cl)ccc2)C
• Canonical SMILES: O=C(c1n[nH]c2c1CCC2)NCc1nn(c2c1c(Cl)ccc2)C
• InChI: InChI=1S/C16H16ClN5O/c1-22-13-7-3-5-10(17)14(13)12(21-22)8-18-16(23)15-9-4-2-6-11(9)19-20-15/h3,5,7H,2,4,6,8H2,1H3,(H,18,23)(H,19,20)
• InChIKey: ZSCWDMOLMBJZHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• IUPAC Traditional name: N-[(4-chloro-1-methylindazol-3-yl)methyl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• Synonyms: N-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.005264
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3660963
• LogD (pH = 7.4): 2.3661022
• Log P: 2.3661034
• Molar Refractivity: 100.3875 cm^3
• Polarizability: 34.01593 Å^3
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.94
• LOG S: -3.26
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 3