[(5-fluoro-1H-indol-2-yl)methyl](methyl){[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}amine

• ChemBase ID: 794136
• Molecular Formular: C18H21FN4
• Molecular Mass: 312.3845432
• Monoisotopic Mass: 312.17502491
• SMILES: c1(c(nn(c1)CC=C)C)CN(Cc1[nH]c2c(c1)cc(cc2)F)C
• Canonical SMILES: C=CCn1cc(c(n1)C)CN(Cc1[nH]c2c(c1)cc(cc2)F)C
• InChI: InChI=1S/C18H21FN4/c1-4-7-23-11-15(13(2)21-23)10-22(3)12-17-9-14-8-16(19)5-6-18(14)20-17/h4-6,8-9,11,20H,1,7,10,12H2,2-3H3
• InChIKey: IKLYIRAQZWQRKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(5-fluoro-1H-indol-2-yl)methyl](methyl){[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}amine
• IUPAC Traditional name: [(5-fluoro-1H-indol-2-yl)methyl](methyl){[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}amine
• Synonyms: 1-(1-allyl-3-methyl-1H-pyrazol-4-yl)-N-[(5-fluoro-1H-indol-2-yl)methyl]-N-methylmethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.73344
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.92520624
• LogD (pH = 7.4): 2.6259167
• Log P: 3.0910609
• Molar Refractivity: 103.0513 cm^3
• Polarizability: 35.681545 Å^3
• Polar Surface Area: 36.85 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.15
• LOG S: -3.16
• Polar Surface Area: 36.85 Å^2
• Rotatable Bonds: 6