N-{2H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-methylacetamide

• ChemBase ID: 732293
• Molecular Formular: C21H25N5O
• Molecular Mass: 363.4561
• Monoisotopic Mass: 363.20591045
• SMILES: n1(nc(c(c1C)CC(=O)N(Cc1c2c(n[nH]1)CCC2)C)C)c1ccccc1
• Canonical SMILES: CN(C(=O)Cc1c(C)nn(c1C)c1ccccc1)Cc1[nH]nc2c1CCC2
• InChI: InChI=1S/C21H25N5O/c1-14-18(15(2)26(24-14)16-8-5-4-6-9-16)12-21(27)25(3)13-20-17-10-7-11-19(17)22-23-20/h4-6,8-9H,7,10-13H2,1-3H3,(H,22,23)
• InChIKey: SRUGFNMBKQEPHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-methylacetamide
• IUPAC Traditional name: N-{2H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-methylacetamide
• Synonyms: 2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-methyl-N-(2,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.661929
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4967327
• LogD (pH = 7.4): 2.498392
• Log P: 2.4984133
• Molar Refractivity: 107.719 cm^3
• Polarizability: 40.538177 Å^3
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.8
• LOG S: -3.39
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 5