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

• ChemBase ID: 592504
• Molecular Formular: C21H26N4
• Molecular Mass: 334.45794
• Monoisotopic Mass: 334.21574685
• SMILES: c1(c(c[nH]n1)CNCCC1N(CCC1)C)c1c2c(ccc1)cccc2
• Canonical SMILES: CN1CCCC1CCNCc1c[nH]nc1c1cccc2c1cccc2
• InChI: InChI=1S/C21H26N4/c1-25-13-5-8-18(25)11-12-22-14-17-15-23-24-21(17)20-10-4-7-16-6-2-3-9-19(16)20/h2-4,6-7,9-10,15,18,22H,5,8,11-14H2,1H3,(H,23,24)
• InChIKey: ZXUYECADYYAJQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(1-methylpyrrolidin-2-yl)ethyl]({[3-(naphthalen-1-yl)-1H-pyrazol-4-yl]methyl})amine
• IUPAC Traditional name: [2-(1-methylpyrrolidin-2-yl)ethyl]({[3-(naphthalen-1-yl)-1H-pyrazol-4-yl]methyl})amine
• Synonyms: 2-(1-methyl-2-pyrrolidinyl)-N-{[3-(1-naphthyl)-1H-pyrazol-4-yl]methyl}ethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.396827
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.3949995
• LogD (pH = 7.4): 0.02889426
• Log P: 3.4025
• Molar Refractivity: 104.3035 cm^3
• Polarizability: 42.837536 Å^3
• Polar Surface Area: 43.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.81
• LOG S: -2.56
• Polar Surface Area: 43.95 Å^2
• Rotatable Bonds: 6