2-[1-(4-chloro-1,5-dimethyl-1H-pyrazole-3-carbonyl)piperidin-3-yl]-1H-1,3-benzodiazole

• ChemBase ID: 637622
• Molecular Formular: C18H20ClN5O
• Molecular Mass: 357.8373
• Monoisotopic Mass: 357.13563797
• SMILES: c1(nn(c(c1Cl)C)C)C(=O)N1CC(c2nc3c([nH]2)cccc3)CCC1
• Canonical SMILES: O=C(c1nn(c(c1Cl)C)C)N1CCCC(C1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C18H20ClN5O/c1-11-15(19)16(22-23(11)2)18(25)24-9-5-6-12(10-24)17-20-13-7-3-4-8-14(13)21-17/h3-4,7-8,12H,5-6,9-10H2,1-2H3,(H,20,21)
• InChIKey: MKEARCHKHUZXKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(4-chloro-1,5-dimethyl-1H-pyrazole-3-carbonyl)piperidin-3-yl]-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-[1-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)piperidin-3-yl]-1H-1,3-benzodiazole
• Synonyms: 2-{1-[(4-chloro-1,5-dimethyl-1H-pyrazol-3-yl)carbonyl]-3-piperidinyl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.727526
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5249083
• LogD (pH = 7.4): 2.7202404
• Log P: 2.7234871
• Molar Refractivity: 108.4091 cm^3
• Polarizability: 37.80197 Å^3
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.94
• LOG S: -3.47
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 2