[(3-tert-butyl-1H-pyrazol-5-yl)methyl](1H-imidazol-2-ylmethyl)methylamine

• ChemBase ID: 679197
• Molecular Formular: C13H21N5
• Molecular Mass: 247.33934
• Monoisotopic Mass: 247.1796957
• SMILES: n1c(cc([nH]1)CN(Cc1ncc[nH]1)C)C(C)(C)C
• Canonical SMILES: CN(Cc1ncc[nH]1)Cc1[nH]nc(c1)C(C)(C)C
• InChI: InChI=1S/C13H21N5/c1-13(2,3)11-7-10(16-17-11)8-18(4)9-12-14-5-6-15-12/h5-7H,8-9H2,1-4H3,(H,14,15)(H,16,17)
• InChIKey: IUMGVGNSYAGYFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3-tert-butyl-1H-pyrazol-5-yl)methyl](1H-imidazol-2-ylmethyl)methylamine
• IUPAC Traditional name: [(5-tert-butyl-2H-pyrazol-3-yl)methyl](1H-imidazol-2-ylmethyl)methylamine
• Synonyms: 1-(3-tert-butyl-1H-pyrazol-5-yl)-N-(1H-imidazol-2-ylmethyl)-N-methylmethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.611704
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0064511
• LogD (pH = 7.4): 1.717672
• Log P: 1.7489039
• Molar Refractivity: 73.3539 cm^3
• Polarizability: 27.875097 Å^3
• Polar Surface Area: 60.6 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: 1.27
• LOG S: -1.08
• Polar Surface Area: 60.6 Å^2
• Rotatable Bonds: 5