[(1-ethyl-1H-pyrazol-4-yl)methyl](methyl)[(7-methyl-1H-1,3-benzodiazol-2-yl)methyl]amine

• ChemBase ID: 856194
• Molecular Formular: C16H21N5
• Molecular Mass: 283.37144
• Monoisotopic Mass: 283.1796957
• SMILES: n1c([nH]c2c1cccc2C)CN(Cc1cn(nc1)CC)C
• Canonical SMILES: CCn1ncc(c1)CN(Cc1[nH]c2c(n1)cccc2C)C
• InChI: InChI=1S/C16H21N5/c1-4-21-10-13(8-17-21)9-20(3)11-15-18-14-7-5-6-12(2)16(14)19-15/h5-8,10H,4,9,11H2,1-3H3,(H,18,19)
• InChIKey: BQYCZRFQZGPRNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1-ethyl-1H-pyrazol-4-yl)methyl](methyl)[(7-methyl-1H-1,3-benzodiazol-2-yl)methyl]amine
• IUPAC Traditional name: [(1-ethylpyrazol-4-yl)methyl](methyl)[(4-methyl-3H-1,3-benzodiazol-2-yl)methyl]amine
• Synonyms: 1-(1-ethyl-1H-pyrazol-4-yl)-N-methyl-N-[(7-methyl-1H-benzimidazol-2-yl)methyl]methanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.86492
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2480603
• LogD (pH = 7.4): 2.2422962
• Log P: 2.2966297
• Molar Refractivity: 96.144 cm^3
• Polarizability: 33.488377 Å^3
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.46
• LOG S: -2.36
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 5