{[3-(6-methoxynaphthalen-2-yl)-1H-pyrazol-4-yl]methyl}(methyl)[(1-methylpyrrolidin-2-yl)methyl]amine

• ChemBase ID: 327445
• Molecular Formular: C22H28N4O
• Molecular Mass: 364.48392
• Monoisotopic Mass: 364.22631154
• SMILES: c1(c(n[nH]c1)c1cc2c(cc(cc2)OC)cc1)CN(CC1N(CCC1)C)C
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)c1n[nH]cc1CN(CC1CCCN1C)C
• InChI: InChI=1S/C22H28N4O/c1-25(15-20-5-4-10-26(20)2)14-19-13-23-24-22(19)18-7-6-17-12-21(27-3)9-8-16(17)11-18/h6-9,11-13,20H,4-5,10,14-15H2,1-3H3,(H,23,24)
• InChIKey: NOGASNABZBYSPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[3-(6-methoxynaphthalen-2-yl)-1H-pyrazol-4-yl]methyl}(methyl)[(1-methylpyrrolidin-2-yl)methyl]amine
• IUPAC Traditional name: {[3-(6-methoxynaphthalen-2-yl)-1H-pyrazol-4-yl]methyl}(methyl)[(1-methylpyrrolidin-2-yl)methyl]amine
• Synonyms: 1-[3-(6-methoxy-2-naphthyl)-1H-pyrazol-4-yl]-N-methyl-N-[(1-methyl-2-pyrrolidinyl)methyl]methanamine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 1
• Log P: 3.91
• LOG S: -1.68
• Polar Surface Area: 44.39 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 14.46017
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.23520607
• LogD (pH = 7.4): 1.2701539
• Log P: 3.5679169
• Molar Refractivity: 111.196 cm^3
• Polarizability: 45.285816 Å^3
• Polar Surface Area: 44.39 Å^2
• Rotatable Bonds: 6