2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-1-[2-(1H-pyrazol-1-ylmethyl)pyrrolidin-1-yl]ethan-1-one

• ChemBase ID: 504515
• Molecular Formular: C21H25N5O
• Molecular Mass: 363.4561
• Monoisotopic Mass: 363.20591045
• SMILES: n1(nc(c(c1C)CC(=O)N1C(Cn2nccc2)CCC1)C)c1ccccc1
• Canonical SMILES: O=C(N1CCCC1Cn1cccn1)Cc1c(C)nn(c1C)c1ccccc1
• InChI: InChI=1S/C21H25N5O/c1-16-20(17(2)26(23-16)18-8-4-3-5-9-18)14-21(27)25-13-6-10-19(25)15-24-12-7-11-22-24/h3-5,7-9,11-12,19H,6,10,13-15H2,1-2H3
• InChIKey: ZJWJWOPIVMTQGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-1-[2-(1H-pyrazol-1-ylmethyl)pyrrolidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-[2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]ethanone
• Synonyms: 3,5-dimethyl-4-{2-oxo-2-[2-(1H-pyrazol-1-ylmethyl)-1-pyrrolidinyl]ethyl}-1-phenyl-1H-pyrazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3622653
• LogD (pH = 7.4): 2.363286
• Log P: 2.3632991
• Molar Refractivity: 117.2877 cm^3
• Polarizability: 40.700577 Å^3
• Polar Surface Area: 55.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.54
• LOG S: -4.02
• Polar Surface Area: 55.95 Å^2
• Rotatable Bonds: 5