{[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl}(methyl)[(trimethyl-1H-pyrazol-4-yl)methyl]amine

• ChemBase ID: 340069
• Molecular Formular: C21H32N4O
• Molecular Mass: 356.50498
• Monoisotopic Mass: 356.25761166
• SMILES: c1(c(n(nc1C)C)C)CN(Cc1cc(CN2CCCC2)c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1CN1CCCC1)CN(Cc1c(C)nn(c1C)C)C
• InChI: InChI=1S/C21H32N4O/c1-16-20(17(2)24(4)22-16)15-23(3)13-18-8-9-21(26-5)19(12-18)14-25-10-6-7-11-25/h8-9,12H,6-7,10-11,13-15H2,1-5H3
• InChIKey: DFMFKRXJKVVNOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl}(methyl)[(trimethyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC Traditional name: {[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl}(methyl)[(trimethylpyrazol-4-yl)methyl]amine
• Synonyms: 1-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-N-methyl-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.3553746
• LogD (pH = 7.4): 0.97965217
• Log P: 2.5874302
• Molar Refractivity: 120.4048 cm^3
• Polarizability: 41.59142 Å^3
• Polar Surface Area: 33.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.6
• LOG S: -3.01
• Polar Surface Area: 33.53 Å^2
• Rotatable Bonds: 7