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

• ChemBase ID: 504741
• Molecular Formular: C19H21N5O2
• Molecular Mass: 351.40234
• Monoisotopic Mass: 351.16952494
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N(Cc1cn(nc1)c1cc(OC)ccc1)C
• Canonical SMILES: COc1cccc(c1)n1ncc(c1)CN(C(=O)c1n[nH]c2c1CCC2)C
• InChI: InChI=1S/C19H21N5O2/c1-23(19(25)18-16-7-4-8-17(16)21-22-18)11-13-10-20-24(12-13)14-5-3-6-15(9-14)26-2/h3,5-6,9-10,12H,4,7-8,11H2,1-2H3,(H,21,22)
• InChIKey: PZILCTTZLHMPDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.941595
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3856368
• LogD (pH = 7.4): 2.3856716
• Log P: 2.385672
• Molar Refractivity: 100.5954 cm^3
• Polarizability: 37.491077 Å^3
• Polar Surface Area: 76.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.74
• LOG S: -2.39
• Polar Surface Area: 76.04 Å^2
• Rotatable Bonds: 5