2-{1-[1-methyl-3-(trimethyl-1H-pyrazol-4-yl)-1H-pyrazole-5-carbonyl]pyrrolidin-2-yl}pyridine

• ChemBase ID: 410130
• Molecular Formular: C20H24N6O
• Molecular Mass: 364.44416
• Monoisotopic Mass: 364.20115942
• SMILES: c1(C(=O)N2C(c3ncccc3)CCC2)cc(c2c(nn(c2C)C)C)nn1C
• Canonical SMILES: Cc1nn(c(c1c1cc(n(n1)C)C(=O)N1CCCC1c1ccccn1)C)C
• InChI: InChI=1S/C20H24N6O/c1-13-19(14(2)24(3)22-13)16-12-18(25(4)23-16)20(27)26-11-7-9-17(26)15-8-5-6-10-21-15/h5-6,8,10,12,17H,7,9,11H2,1-4H3
• InChIKey: ZDIFPMIHBDUTLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[1-methyl-3-(trimethyl-1H-pyrazol-4-yl)-1H-pyrazole-5-carbonyl]pyrrolidin-2-yl}pyridine
• IUPAC Traditional name: 2-{1-[2-methyl-5-(trimethylpyrazol-4-yl)pyrazole-3-carbonyl]pyrrolidin-2-yl}pyridine
• Synonyms: 1,1',3',5'-tetramethyl-5-{[2-(2-pyridinyl)-1-pyrrolidinyl]carbonyl}-1H,1'H-3,4'-bipyrazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.601705
• LogD (pH = 7.4): 1.6167973
• Log P: 1.616993
• Molar Refractivity: 126.3393 cm^3
• Polarizability: 40.11694 Å^3
• Polar Surface Area: 68.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.32
• LOG S: -1.59
• Polar Surface Area: 68.84 Å^2
• Rotatable Bonds: 3