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

• ChemBase ID: 425166
• Molecular Formular: C14H16N4O
• Molecular Mass: 256.30304
• Monoisotopic Mass: 256.13241115
• SMILES: c1(=O)n(c2c([nH]1)cccc2)CCCn1ncc(c1)C
• Canonical SMILES: Cc1cnn(c1)CCCn1c(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C14H16N4O/c1-11-9-15-17(10-11)7-4-8-18-13-6-3-2-5-12(13)16-14(18)19/h2-3,5-6,9-10H,4,7-8H2,1H3,(H,16,19)
• InChIKey: FKLRHDUOTFSDIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.915125
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9932469
• LogD (pH = 7.4): 1.993368
• Log P: 1.9933708
• Molar Refractivity: 86.0097 cm^3
• Polarizability: 27.451672 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.79
• LOG S: -2.6
• Polar Surface Area: 55.61 Å^2
• Rotatable Bonds: 4