N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-3-(1-methyl-1H-pyrazol-5-yl)propanamide

• ChemBase ID: 840754
• Molecular Formular: C16H19N5O
• Molecular Mass: 297.35496
• Monoisotopic Mass: 297.15896025
• SMILES: n1c([nH]c2c1cccc2)CCNC(=O)CCc1n(ncc1)C
• Canonical SMILES: O=C(CCc1ccnn1C)NCCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C16H19N5O/c1-21-12(8-11-18-21)6-7-16(22)17-10-9-15-19-13-4-2-3-5-14(13)20-15/h2-5,8,11H,6-7,9-10H2,1H3,(H,17,22)(H,19,20)
• InChIKey: HKUVUQNQTKXGJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-3-(1-methyl-1H-pyrazol-5-yl)propanamide
• IUPAC Traditional name: N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-3-(2-methylpyrazol-3-yl)propanamide
• Synonyms: N-[2-(1H-benzimidazol-2-yl)ethyl]-3-(1-methyl-1H-pyrazol-5-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.805727
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.75833327
• LogD (pH = 7.4): 0.98131305
• Log P: 0.9851604
• Molar Refractivity: 95.1699 cm^3
• Polarizability: 33.22102 Å^3
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.61
• LOG S: -1.89
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 6