[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl})amine

• ChemBase ID: 550981
• Molecular Formular: C18H25ClN4
• Molecular Mass: 332.8709
• Monoisotopic Mass: 332.1767745
• SMILES: c1(c(nn(c1)CC=C)C)CNCC(c1c(Cl)cccc1)N(C)C
• Canonical SMILES: C=CCn1nc(c(c1)CNCC(c1ccccc1Cl)N(C)C)C
• InChI: InChI=1S/C18H25ClN4/c1-5-10-23-13-15(14(2)21-23)11-20-12-18(22(3)4)16-8-6-7-9-17(16)19/h5-9,13,18,20H,1,10-12H2,2-4H3
• InChIKey: ADIQQBBKJMDMTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(2-chlorophenyl)-2-(dimethylamino)ethyl]({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl})amine
• IUPAC Traditional name: [2-(2-chlorophenyl)-2-(dimethylamino)ethyl]({[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl})amine
• Synonyms: N~2~-[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]-1-(2-chlorophenyl)-N~1~,N~1~-dimethylethane-1,2-diamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.102018766
• LogD (pH = 7.4): 1.7803208
• Log P: 3.2290041
• Molar Refractivity: 109.0703 cm^3
• Polarizability: 37.90107 Å^3
• Polar Surface Area: 33.09 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.35
• LOG S: -3.48
• Polar Surface Area: 33.09 Å^2
• Rotatable Bonds: 8