methyl({[1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}){[5-(oxolan-2-yl)thiophen-2-yl]methyl}amine

• ChemBase ID: 477235
• Molecular Formular: C21H25N3OS
• Molecular Mass: 367.5077
• Monoisotopic Mass: 367.17183344
• SMILES: n1(ncc(c1)CN(Cc1sc(cc1)C1OCCC1)C)c1cc(ccc1)C
• Canonical SMILES: CN(Cc1ccc(s1)C1CCCO1)Cc1cnn(c1)c1cccc(c1)C
• InChI: InChI=1S/C21H25N3OS/c1-16-5-3-6-18(11-16)24-14-17(12-22-24)13-23(2)15-19-8-9-21(26-19)20-7-4-10-25-20/h3,5-6,8-9,11-12,14,20H,4,7,10,13,15H2,1-2H3
• InChIKey: KAKKSWGBMZJPOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl({[1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}){[5-(oxolan-2-yl)thiophen-2-yl]methyl}amine
• IUPAC Traditional name: methyl({[1-(3-methylphenyl)pyrazol-4-yl]methyl}){[5-(oxolan-2-yl)thiophen-2-yl]methyl}amine
• Synonyms: N-methyl-1-[1-(3-methylphenyl)-1H-pyrazol-4-yl]-N-{[5-(tetrahydrofuran-2-yl)-2-thienyl]methyl}methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5809634
• LogD (pH = 7.4): 4.2394934
• Log P: 4.6250176
• Molar Refractivity: 108.0685 cm^3
• Polarizability: 41.79675 Å^3
• Polar Surface Area: 30.29 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: 3.84
• LOG S: -4.15
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 6