[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl][1-(1H-imidazol-1-yl)propan-2-yl]amine

• ChemBase ID: 687797
• Molecular Formular: C13H20ClN5
• Molecular Mass: 281.7844
• Monoisotopic Mass: 281.14072335
• SMILES: n1(nc(c(c1C)Cl)C)CCNC(Cn1cncc1)C
• Canonical SMILES: CC(Cn1cncc1)NCCn1nc(c(c1C)Cl)C
• InChI: InChI=1S/C13H20ClN5/c1-10(8-18-6-4-15-9-18)16-5-7-19-12(3)13(14)11(2)17-19/h4,6,9-10,16H,5,7-8H2,1-3H3
• InChIKey: WOQNECLKIYGDGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl][1-(1H-imidazol-1-yl)propan-2-yl]amine
• IUPAC Traditional name: [2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl][1-(imidazol-1-yl)propan-2-yl]amine
• Synonyms: N-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1-(1H-imidazol-1-yl)propan-2-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.2814271
• LogD (pH = 7.4): -0.6504
• Log P: 1.2951806
• Molar Refractivity: 88.5911 cm^3
• Polarizability: 29.553185 Å^3
• Polar Surface Area: 47.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.92
• LOG S: -1.89
• Polar Surface Area: 47.67 Å^2
• Rotatable Bonds: 6