{[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}(1,4-dioxan-2-ylmethyl)methylamine

• ChemBase ID: 850844
• Molecular Formular: C18H25N3O2
• Molecular Mass: 315.41
• Monoisotopic Mass: 315.19467706
• SMILES: c1(c(n[nH]c1)c1cc(c(cc1)C)C)CN(CC1OCCOC1)C
• Canonical SMILES: CN(Cc1c[nH]nc1c1ccc(c(c1)C)C)CC1COCCO1
• InChI: InChI=1S/C18H25N3O2/c1-13-4-5-15(8-14(13)2)18-16(9-19-20-18)10-21(3)11-17-12-22-6-7-23-17/h4-5,8-9,17H,6-7,10-12H2,1-3H3,(H,19,20)
• InChIKey: UBPPITURTIIBFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}(1,4-dioxan-2-ylmethyl)methylamine
• IUPAC Traditional name: {[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}(1,4-dioxan-2-ylmethyl)methylamine
• Synonyms: 1-[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]-N-(1,4-dioxan-2-ylmethyl)-N-methylmethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.508347
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.3702449
• LogD (pH = 7.4): 2.1428576
• Log P: 3.0730362
• Molar Refractivity: 92.9229 cm^3
• Polarizability: 36.694305 Å^3
• Polar Surface Area: 50.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.58
• LOG S: -1.72
• Polar Surface Area: 50.38 Å^2
• Rotatable Bonds: 5