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

• ChemBase ID: 421446
• Molecular Formular: C13H20ClN5
• Molecular Mass: 281.7844
• Monoisotopic Mass: 281.14072335
• SMILES: c1(c(n(nc1C)C)Cl)CN(CCn1nccc1)CC
• Canonical SMILES: CCN(Cc1c(C)nn(c1Cl)C)CCn1cccn1
• InChI: InChI=1S/C13H20ClN5/c1-4-18(8-9-19-7-5-6-15-19)10-12-11(2)16-17(3)13(12)14/h5-7H,4,8-10H2,1-3H3
• InChIKey: OGOXNTJMKAJMMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.14553127
• LogD (pH = 7.4): 1.2291659
• Log P: 1.379317
• Molar Refractivity: 100.6425 cm^3
• Polarizability: 29.628384 Å^3
• Polar Surface Area: 38.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.18
• LOG S: -2.11
• Polar Surface Area: 38.88 Å^2
• Rotatable Bonds: 6