N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-4-chloro-1-ethyl-1H-pyrazole-3-carboxamide

• ChemBase ID: 761932
• Molecular Formular: C15H16ClN5O
• Molecular Mass: 317.77344
• Monoisotopic Mass: 317.10433784
• SMILES: c1(c(cn(n1)CC)Cl)C(=O)NCCc1nc2c([nH]1)cccc2
• Canonical SMILES: CCn1cc(c(n1)C(=O)NCCc1nc2c([nH]1)cccc2)Cl
• InChI: InChI=1S/C15H16ClN5O/c1-2-21-9-10(16)14(20-21)15(22)17-8-7-13-18-11-5-3-4-6-12(11)19-13/h3-6,9H,2,7-8H2,1H3,(H,17,22)(H,18,19)
• InChIKey: BFSHCIVBWPRTBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-4-chloro-1-ethyl-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-4-chloro-1-ethylpyrazole-3-carboxamide
• Synonyms: N-[2-(1H-benzimidazol-2-yl)ethyl]-4-chloro-1-ethyl-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.24567
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9163287
• LogD (pH = 7.4): 2.1391501
• Log P: 2.1430357
• Molar Refractivity: 95.6674 cm^3
• Polarizability: 33.09004 Å^3
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.25
• LOG S: -2.58
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 5