2-methyl-4-[3-(1H-pyrazol-5-yl)piperidine-1-carbonyl]-1H-1,3-benzodiazole

• ChemBase ID: 846484
• Molecular Formular: C17H19N5O
• Molecular Mass: 309.36566
• Monoisotopic Mass: 309.15896025
• SMILES: c1(C(=O)N2CC(c3[nH]ncc3)CCC2)c2nc([nH]c2ccc1)C
• Canonical SMILES: O=C(c1cccc2c1nc([nH]2)C)N1CCCC(C1)c1ccn[nH]1
• InChI: InChI=1S/C17H19N5O/c1-11-19-15-6-2-5-13(16(15)20-11)17(23)22-9-3-4-12(10-22)14-7-8-18-21-14/h2,5-8,12H,3-4,9-10H2,1H3,(H,18,21)(H,19,20)
• InChIKey: HTGIODPRODABKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-[3-(1H-pyrazol-5-yl)piperidine-1-carbonyl]-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-methyl-4-[3-(2H-pyrazol-3-yl)piperidine-1-carbonyl]-1H-1,3-benzodiazole
• Synonyms: 2-methyl-4-{[3-(1H-pyrazol-5-yl)piperidin-1-yl]carbonyl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.505662
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.94458646
• LogD (pH = 7.4): 1.1363553
• Log P: 1.1395385
• Molar Refractivity: 88.6097 cm^3
• Polarizability: 34.123695 Å^3
• Polar Surface Area: 77.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.45
• LOG S: -1.84
• Polar Surface Area: 77.67 Å^2
• Rotatable Bonds: 2