1,3,5-trimethyl-4-[1-methyl-5-(2-phenylpyrrolidine-1-carbonyl)-1H-pyrazol-3-yl]-1H-pyrazole

• ChemBase ID: 457002
• Molecular Formular: C21H25N5O
• Molecular Mass: 363.4561
• Monoisotopic Mass: 363.20591045
• SMILES: c1(C(=O)N2C(c3ccccc3)CCC2)cc(c2c(nn(c2C)C)C)nn1C
• Canonical SMILES: Cc1nn(c(c1c1cc(n(n1)C)C(=O)N1CCCC1c1ccccc1)C)C
• InChI: InChI=1S/C21H25N5O/c1-14-20(15(2)24(3)22-14)17-13-19(25(4)23-17)21(27)26-12-8-11-18(26)16-9-6-5-7-10-16/h5-7,9-10,13,18H,8,11-12H2,1-4H3
• InChIKey: CWMJIWQHPUHYIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,5-trimethyl-4-[1-methyl-5-(2-phenylpyrrolidine-1-carbonyl)-1H-pyrazol-3-yl]-1H-pyrazole
• IUPAC Traditional name: 1,3,5-trimethyl-4-[1-methyl-5-(2-phenylpyrrolidine-1-carbonyl)pyrazol-3-yl]pyrazole
• Synonyms: 1,1',3',5'-tetramethyl-5-[(2-phenylpyrrolidin-1-yl)carbonyl]-1H,1'H-3,4'-bipyrazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5999782
• LogD (pH = 7.4): 2.6009915
• Log P: 2.6010044
• Molar Refractivity: 128.9433 cm^3
• Polarizability: 41.02076 Å^3
• Polar Surface Area: 55.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.17
• LOG S: -2.85
• Polar Surface Area: 55.95 Å^2
• Rotatable Bonds: 3