{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}[3-(pyrrolidin-1-yl)propyl]amine

• ChemBase ID: 834305
• Molecular Formular: C15H26N4
• Molecular Mass: 262.39374
• Monoisotopic Mass: 262.21574685
• SMILES: c1(c(nn(c1)CC=C)C)CNCCCN1CCCC1
• Canonical SMILES: C=CCn1cc(c(n1)C)CNCCCN1CCCC1
• InChI: InChI=1S/C15H26N4/c1-3-8-19-13-15(14(2)17-19)12-16-7-6-11-18-9-4-5-10-18/h3,13,16H,1,4-12H2,2H3
• InChIKey: IFBMOMGVKOBGAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}[3-(pyrrolidin-1-yl)propyl]amine
• IUPAC Traditional name: {[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}[3-(pyrrolidin-1-yl)propyl]amine
• Synonyms: N-[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]-3-pyrrolidin-1-ylpropan-1-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.032342
• LogD (pH = 7.4): -1.6173505
• Log P: 1.3064765
• Molar Refractivity: 92.3891 cm^3
• Polarizability: 31.249783 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: 1.86
• LOG S: -1.69
• Polar Surface Area: 33.09 Å^2
• Rotatable Bonds: 8