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

• ChemBase ID: 453751
• Molecular Formular: C19H23N5O
• Molecular Mass: 337.41882
• Monoisotopic Mass: 337.19026038
• SMILES: c1(C(=O)N2CC(c3nc4c([nH]3)cccc4)CCC2)c(n[nH]c1)CCC
• Canonical SMILES: CCCc1n[nH]cc1C(=O)N1CCCC(C1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C19H23N5O/c1-2-6-15-14(11-20-23-15)19(25)24-10-5-7-13(12-24)18-21-16-8-3-4-9-17(16)22-18/h3-4,8-9,11,13H,2,5-7,10,12H2,1H3,(H,20,23)(H,21,22)
• InChIKey: ZATPHKZZRAELRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.278616
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4881015
• LogD (pH = 7.4): 2.683544
• Log P: 2.6868296
• Molar Refractivity: 97.43 cm^3
• Polarizability: 37.807297 Å^3
• Polar Surface Area: 77.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.31
• LOG S: -3.63
• Polar Surface Area: 77.67 Å^2
• Rotatable Bonds: 4