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

• ChemBase ID: 480240
• Molecular Formular: C18H18ClN5O
• Molecular Mass: 355.82142
• Monoisotopic Mass: 355.1199879
• SMILES: c1(n[nH]c2c1CCC2)C(=O)Nc1n(ncc1C)Cc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)Cn1ncc(c1NC(=O)c1n[nH]c2c1CCC2)C
• InChI: InChI=1S/C18H18ClN5O/c1-11-9-20-24(10-12-5-7-13(19)8-6-12)17(11)21-18(25)16-14-3-2-4-15(14)22-23-16/h5-9H,2-4,10H2,1H3,(H,21,25)(H,22,23)
• InChIKey: IWGTYPFJGRJJDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[(4-chlorophenyl)methyl]-4-methyl-1H-pyrazol-5-yl}-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• IUPAC Traditional name: N-{2-[(4-chlorophenyl)methyl]-4-methylpyrazol-3-yl}-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• Synonyms: N-[1-(4-chlorobenzyl)-4-methyl-1H-pyrazol-5-yl]-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.085597
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.8859777
• LogD (pH = 7.4): 3.886025
• Log P: 3.8860345
• Molar Refractivity: 110.4349 cm^3
• Polarizability: 36.215862 Å^3
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.53
• LOG S: -3.95
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 4