N-(1-butyl-1H-pyrazol-5-yl)-2-(4-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidine-1-carboxamide

• ChemBase ID: 494755
• Molecular Formular: C20H26N6O
• Molecular Mass: 366.46004
• Monoisotopic Mass: 366.21680948
• SMILES: c1(nc2c([nH]1)cccc2C)C1N(C(=O)Nc2n(ncc2)CCCC)CCC1
• Canonical SMILES: CCCCn1nccc1NC(=O)N1CCCC1c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C20H26N6O/c1-3-4-13-26-17(10-11-21-26)23-20(27)25-12-6-9-16(25)19-22-15-8-5-7-14(2)18(15)24-19/h5,7-8,10-11,16H,3-4,6,9,12-13H2,1-2H3,(H,22,24)(H,23,27)
• InChIKey: IWUUKBKPYCTPHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-butyl-1H-pyrazol-5-yl)-2-(4-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidine-1-carboxamide
• IUPAC Traditional name: N-(2-butylpyrazol-3-yl)-2-(4-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidine-1-carboxamide
• Synonyms: N-(1-butyl-1H-pyrazol-5-yl)-2-(4-methyl-1H-benzimidazol-2-yl)pyrrolidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.881569
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.1804745
• LogD (pH = 7.4): 3.3776069
• Log P: 3.3808858
• Molar Refractivity: 116.599 cm^3
• Polarizability: 40.906242 Å^3
• Polar Surface Area: 78.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.89
• LOG S: -4.34
• Polar Surface Area: 78.84 Å^2
• Rotatable Bonds: 5