N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-3-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)propanamide

• ChemBase ID: 546478
• Molecular Formular: C17H21N5O2
• Molecular Mass: 327.38094
• Monoisotopic Mass: 327.16952494
• SMILES: c1(=O)n(c2c([nH]1)cccc2)CCC(=O)NCCCc1cn(nc1)C
• Canonical SMILES: O=C(CCn1c(=O)[nH]c2c1cccc2)NCCCc1cnn(c1)C
• InChI: InChI=1S/C17H21N5O2/c1-21-12-13(11-19-21)5-4-9-18-16(23)8-10-22-15-7-3-2-6-14(15)20-17(22)24/h2-3,6-7,11-12H,4-5,8-10H2,1H3,(H,18,23)(H,20,24)
• InChIKey: AHVQNNBMRJJJHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-3-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)propanamide
• IUPAC Traditional name: N-[3-(1-methylpyrazol-4-yl)propyl]-3-(2-oxo-3H-1,3-benzodiazol-1-yl)propanamide
• Synonyms: N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-3-(2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.911804
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2075975
• LogD (pH = 7.4): 1.2076987
• Log P: 1.2077013
• Molar Refractivity: 103.4856 cm^3
• Polarizability: 34.19951 Å^3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.47
• LOG S: -1.99
• Polar Surface Area: 84.71 Å^2
• Rotatable Bonds: 7