(1H-1,3-benzodiazol-2-ylmethyl)[(1-ethyl-1H-pyrazol-4-yl)methyl](2-methylpropyl)amine

• ChemBase ID: 793627
• Molecular Formular: C18H25N5
• Molecular Mass: 311.4246
• Monoisotopic Mass: 311.21099583
• SMILES: n1c([nH]c2c1cccc2)CN(Cc1cn(nc1)CC)CC(C)C
• Canonical SMILES: CCn1ncc(c1)CN(Cc1nc2c([nH]1)cccc2)CC(C)C
• InChI: InChI=1S/C18H25N5/c1-4-23-12-15(9-19-23)11-22(10-14(2)3)13-18-20-16-7-5-6-8-17(16)21-18/h5-9,12,14H,4,10-11,13H2,1-3H3,(H,20,21)
• InChIKey: AVVFKAZHRVNWQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1H-1,3-benzodiazol-2-ylmethyl)[(1-ethyl-1H-pyrazol-4-yl)methyl](2-methylpropyl)amine
• IUPAC Traditional name: (1H-1,3-benzodiazol-2-ylmethyl)[(1-ethylpyrazol-4-yl)methyl](2-methylpropyl)amine
• Synonyms: (1H-benzimidazol-2-ylmethyl)[(1-ethyl-1H-pyrazol-4-yl)methyl]isobutylamine

CALCULATED PROPERTIES

JChem

• Polarizability: 37.261623 Å^3
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 11.480168
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.224209
• LogD (pH = 7.4): 2.76965
• Log P: 3.0275116
• Molar Refractivity: 104.847 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 7
• H Acceptors: 3
• H Donor: 1
• Log P: 3.27
• LOG S: -3.25