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

• ChemBase ID: 855177
• Molecular Formular: C19H27N5
• Molecular Mass: 325.45118
• Monoisotopic Mass: 325.22664589
• SMILES: c1(c(nn(c1)CC=C)C)CNCC(N1CCCC1)c1cnccc1
• Canonical SMILES: C=CCn1nc(c(c1)CNCC(c1cccnc1)N1CCCC1)C
• InChI: InChI=1S/C19H27N5/c1-3-9-24-15-18(16(2)22-24)13-21-14-19(23-10-4-5-11-23)17-7-6-8-20-12-17/h3,6-8,12,15,19,21H,1,4-5,9-11,13-14H2,2H3
• InChIKey: OEDGOSUDGOSTRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.816568
• LogD (pH = 7.4): 0.30632806
• Log P: 1.8130845
• Molar Refractivity: 109.6496 cm^3
• Polarizability: 38.102493 Å^3
• Polar Surface Area: 45.98 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.66
• LOG S: -0.68
• Polar Surface Area: 45.98 Å^2
• Rotatable Bonds: 8