2-(1H-1,3-benzodiazol-2-yl)-N-(3-tert-butyl-1-methyl-1H-pyrazol-5-yl)pyrrolidine-1-carboxamide

• ChemBase ID: 862490
• Molecular Formular: C20H26N6O
• Molecular Mass: 366.46004
• Monoisotopic Mass: 366.21680948
• SMILES: c1(NC(=O)N2C(c3nc4c([nH]3)cccc4)CCC2)cc(nn1C)C(C)(C)C
• Canonical SMILES: O=C(N1CCCC1c1nc2c([nH]1)cccc2)Nc1cc(nn1C)C(C)(C)C
• InChI: InChI=1S/C20H26N6O/c1-20(2,3)16-12-17(25(4)24-16)23-19(27)26-11-7-10-15(26)18-21-13-8-5-6-9-14(13)22-18/h5-6,8-9,12,15H,7,10-11H2,1-4H3,(H,21,22)(H,23,27)
• InChIKey: OSXUHUDBFIMIFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-1,3-benzodiazol-2-yl)-N-(3-tert-butyl-1-methyl-1H-pyrazol-5-yl)pyrrolidine-1-carboxamide
• IUPAC Traditional name: 2-(1H-1,3-benzodiazol-2-yl)-N-(5-tert-butyl-2-methylpyrazol-3-yl)pyrrolidine-1-carboxamide
• Synonyms: 2-(1H-benzimidazol-2-yl)-N-(3-tert-butyl-1-methyl-1H-pyrazol-5-yl)pyrrolidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.382774
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.367285
• LogD (pH = 7.4): 3.4728892
• Log P: 3.474472
• Molar Refractivity: 115.9781 cm^3
• Polarizability: 40.902702 Å^3
• Polar Surface Area: 78.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.52
• LOG S: -4.02
• Polar Surface Area: 78.84 Å^2
• Rotatable Bonds: 3