5-(1H-1,3-benzodiazol-1-ylmethyl)-N-[(1-ethyl-1H-imidazol-5-yl)methyl]-1H-pyrazole-3-carboxamide

• ChemBase ID: 370623
• Molecular Formular: C18H19N7O
• Molecular Mass: 349.38976
• Monoisotopic Mass: 349.16510826
• SMILES: c1(n[nH]c(c1)Cn1cnc2c1cccc2)C(=O)NCc1n(cnc1)CC
• Canonical SMILES: CCn1cncc1CNC(=O)c1n[nH]c(c1)Cn1cnc2c1cccc2
• InChI: InChI=1S/C18H19N7O/c1-2-24-11-19-8-14(24)9-20-18(26)16-7-13(22-23-16)10-25-12-21-15-5-3-4-6-17(15)25/h3-8,11-12H,2,9-10H2,1H3,(H,20,26)(H,22,23)
• InChIKey: RUHSNEARELTMKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1H-1,3-benzodiazol-1-ylmethyl)-N-[(1-ethyl-1H-imidazol-5-yl)methyl]-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: 5-(1,3-benzodiazol-1-ylmethyl)-N-[(3-ethylimidazol-4-yl)methyl]-1H-pyrazole-3-carboxamide
• Synonyms: 5-(1H-benzimidazol-1-ylmethyl)-N-[(1-ethyl-1H-imidazol-5-yl)methyl]-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.598503
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.23726955
• LogD (pH = 7.4): 0.9365493
• Log P: 0.9984932
• Molar Refractivity: 98.736 cm^3
• Polarizability: 37.497173 Å^3
• Polar Surface Area: 93.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.36
• LOG S: -2.75
• Polar Surface Area: 93.42 Å^2
• Rotatable Bonds: 6